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Computers & Geosciences 63 (2014) 70–87

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Computers & Geosciences
journal homepage: www.elsevier.com/locate/cageo

A Windows program for calculation and classification of tourmaline-supergroup (IMA-2011)$
Fuat Yavuz a,n, Necati Karakaya b, Demet K. Yıldırım a, Muazzez Ç. Karakaya b, Mustafa Kumral a
a b

Department of Geological Engineering, Istanbul Technical University, 34469 Maslak, Istanbul, Turkey Selçuk Üniversitesi, Mühendislik Fakültesi, Jeoloji Mühendisliği Bölümü, 42079 Konya, Turkey

art ic l e i nf o
Article history: Received 11 June 2013 Received in revised form 17 October 2013 Accepted 18 October 2013 Available online 6 November 2013 Keywords: International Mineralogical Association (IMA) Tourmaline Classification Normalization Software

a b s t r a c t
A Microsoft Visual Basic program, WinTcac, has been developed to calculate structural formulae of tourmaline analyses based on the Subcommittee on Tourmaline Nomenclature (STN) of the International Mineralogical Association's Commission on New Minerals, Nomenclature and Classification (IMACNMCN) scheme. WinTcac calculates and classifies tourmaline-supergroup minerals based on 31 O atoms for complete tourmaline analyses. For electron-microprobe-derived tourmaline analyses site occupancy can be estimated by using the stoichiometric H2O (wt%) and B2O3 (wt%) contents. This program also allows the user to process tourmaline analyses using 15 cations and 6 silicons normalization schemes. WinTcac provides the user to display tourmaline analyses in a various classification, environmental, substitution, and miscellaneous plots by using the Golden Software's Grapher program. The program is developed to predict cation site-allocations at the different structural positions, including the T, Z, Y, and X sites, as well as to estimate the OH1 À , F1 À , Cl1 À , and O2 À contents. WinTcac provides editing and loading Microsoft Excel files to calculate multiple tourmaline analyses. This software generates and stores all the calculated results in the output of Microsoft Excel file, which can be displayed and processed by any other software for verification, general data manipulation, and graphing purposes. The compiled program code is distributed as a self-extracting setup file, including a help file, test data files and graphic files, which are designed to produce a high-quality printout of the related plotting software. & 2013 Elsevier Ltd. All rights reserved.

1. Introduction Minerals of the tourmaline-supergroup are the most important and ubiquitous accessory borosilicate minerals in a great diversity of geological settings within the Earth's crust (Dutrow and Henry, 2011; van Hinsberg et al., 2011a, 2011b). Within these settings, tourmalines occur in a wide variety of rock compositions, including as authigenic overgrowths on detrial grains in sedimentary rocks (e.g., Henry et al., 1994; Henry and Dutrow, 1996; Van den Bleeken et al., 2007), as resistant and prograde minerals in different facies of metamorphic rocks (e.g., Henry and Dutrow, 1992, 2012; Kawakami, 2001; Torres-Ruiz et al., 2003; Abu El-Enen and Okrusch, 2007; Ertl et al., 2010; van Hinsberg and Schumacher, 2011), and as a primary phase in intrusive rocks and related pegmatites (e.g., London and Manning, 1995; Roda et al., 1995; Keller et al., 1999; Tindle et al., 2002; Trumbull et al.,
☆ The executable code is available in the journal server or from corresponding author on request. n Corresponding author. E-mail address: yavuz@itu.edu.tr (F. Yavuz).

2008; Yavuz et al., 2008). Tourmaline is a common mineral in hydrothermal deposits that are formed by epigenetic and syngenetic processes (Slack and Trumbull, 2011). Tourmalines belong to the epigenetic style are composed of porphyry type Cu 7 Mo deposits (e.g., Lynch and Ortega, 1997; Yavuz et al., 1999), Cu–Au breccias pipes (e.g., Warnaars et al., 1985; Skewes et al., 2003), and Sn–W veins in or near granites (e.g., Manning, 1986; Mlynarczyk and Williams-Jones, 2006; Neiva et al., 2007; Esmaeily et al., 2009). Tourmaline-supergroup minerals in syngenetic category are mainly found in sedimentary-exhalative (SEDEX) Zn–Pb–Ag deposits (e.g., Bone, 1988; Slack et al., 1993; Jiang et al., 1995) and volcanogenic massive sulfide (VMS) Cu–Zn–Pb–Ag–Au deposits (e.g., Taylor and Slack, 1984; Slack and Coad, 1989; Deb et al., 1997). The presence of tourmaline in such different geological environments made it important to understand the physical and chemical conditions of rock formation, ore-forming processes, and hydrothermal ore deposits. Since the tourmaline-supergroup minerals have an extensive temperature (T) and pressure (P) stability range, they have been used as a good petrogenetic indicator for P–T–fO2 conditions (Henry and Guidotti, 1985; van Hinsberg et al., 2011a, 2011b and references therein).

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53 þ Li1. 2011).51 þ Al1. Yavuz et al. the bolded cations and anions represent the most common ions at these sites. Table 2 IMA-accepted and prospective alkali-. Row Alkali group 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Calcic group 30 31 Calcic-subgroup 1 Fluor-uviten Feruviten Ca2 þ Ca Ca R32 þ Mg3 Fe32 þ R2 þ R53 þ MgAl5 MgAl5 R64 þ O18 Si6O18 Si6O18 (BO3)3 (BO3)3 (BO3)3 S31 À (OH)3 (OH)3 S1 À F (OH) General formula ( X) (Y3) (Z6) T6O18 (BO3)3 V3 W Alkali-subgroup 1 Draviten Schorln Chromium-draviten Vanadium-draviten Fluor-draviten Fluor-schorn “Potassium-dravite”† “Tsilaisite”a Alkali-subgroup 2 Elbaiten “Fluor-elbaite”b Alkali-subgroup 3 Povondraiten Chromo-alumino-povondraiten “Oxy-dravite”c “Oxy-schorl”d “Na–Cr–O root name (Oxy-chromium-dravite)”e “(Oxy-vanadium-dravite)”f “Vanadio-oxy-dravite”g “Vanadio-oxy-chromium-dravite”h “Potassium-povondraite”† Alkali-subgroup 4 “Na–Li–O root name (Darrellhenryite)”i Alkali-subgroup 5 Fluor-buergeriten Oleniten “Buergerite”‡ “Fluor-olenite”‡ Alkali-subgroup 6 “Na–Al–Al–Al root name”‡ “Na–Al–Al–B root name”‡ “Fluor-Na–Al–Al–Al root name”‡ “Fluor-Na–Al–Al–B root name”‡ R1 þ Na Na Na Na Na Na K Na R1 þ Na Na R1 þ Na Na Na Na Na Na Na Na K R1 þ Na R1 þ Na Na Na Na R1 þ Na Na Na Na R32 þ Mg3 Fe32 þ Mg3 Mg3 Mg3 Fe32 þ Mg3 Mn32 þ R1. and vacant-group tourmaline species with their end-member compositions (revised from Henry et al.53 þ Li1. Site X Y Relative abundance of ions with different valence states R1 þ 4 R2 þ 4 vacancy (□) R2 þ 4 R3 þ 4 R1 þ 4 R4 þ 71 Common cations and anions at each site in order of relative abundance R1 þ :Na1 þ 4 4 K1 þ R2 þ :Ca2 þ R2 þ :Fe2 þ E Mg2 þ 4 Mn2 þ 4 4 4 Zn2 þ . 2011).51 þ R1.53 þ R33 þ Fe33 þ Cr3 Al3 Al3 Cr3 V3 V3 V3 Fe33 þ R11 þ R23 þ Li1 Al2 R33 þ Fe33 þ Al3 Fe33 þ Al3 R33 þ Al3 Al3 Al3 Al3 R63 þ Al6 Al6 Cr6 V6 Al6 Al6 Al6 Al6 R63 þ Al6 Al6 R43 þ R22 þ § Fe34 þ Mg2 Al4 Mg2 Al4 Mg2 Al4 Fe22 þ Cr4 Mg2 V4Mg2 Al4 Mg2 Cr4 Mg2 Fe34 þ Mg2 R63 þ Al6 R63 þ Al6 Al6 Al6 Al6 R63 þ Al6 Al6 Al6 Al6 R64 þ O18 Si6O18 Si6O18 Si6O18 Si6O18 Si6O18 Si6O18 Si6O18 Si6O18 R64 þ O18 Si6O18 Si6O18 R64 þ O18 Si6O18 Si6O18 Si6O18 Si6O18 Si6O18 Si6O18 Si6O18 Si6O18 Si6O18 R64 þ O18 Si6O18 R63 þ O18 Si6O18 Si6O18 Si6O18 Si6O18 R33 þ R34 þ O18 Al3Si3O18 B3Si3O18 Al3Si3O18 B3Si3O18 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 S31 À (OH)3 (OH)3 (OH)3 (OH)3 (OH)3 (OH)3 (OH)3 (OH)3 S31 À (OH)3 (OH)3 S31 À (OH)3 (OH)3 (OH)3 (OH)3 (OH)3 (OH)3 (OH)3 (OH)3 (OH)3 S31 À (OH)3 S32 À (O)3 (O)3 (O)3 (O)3 S31 À (OH)3 (OH)3 (OH)3 (OH)3 S1 À (OH) (OH) (OH) (OH) F F (OH) (OH) S1 À (OH) F S2 À O O O O O O O O O S2 À O S1 À F (OH) (OH) F S1 À (OH) (OH) F F .F. Cu2 þ R3 þ :Al3 þ 4 4 Fe3 þ 4 Cr3 þ 4 4 V3 þ R1 þ :Li1 þ R4 þ :Ti4 þ R3 þ :Al3 þ 4 4 Fe3 þ 4 Cr3 þ 4 V3 þ R2 þ :Mg2 þ 4 Fe2 þ R4 þ :Si4 þ R3 þ :Al3 þ 4 B3 þ R3 þ :B3 þ Z T B V W R3 þ 4 4 R2 þ R4 þ 4 4 R3 þ R3 þ S 4 4S S1– E S2– 1– 2– S1–:OH1– S2 À :O2– S1–:OH1– E F1 À S2–:O2– Notes: R ¼ cations.. S ¼ anions. Ni2 þ . Co2 þ . / Computers & Geosciences 63 (2014) 70 –87 Table 1 Relative site abundances of cations and anions in tourmaline-supergroup minerals (from Henry et al..51 þ Al1. calcic-.

and Cl (apfu) estimation at the W and V sites Determination of primary tourmaline groups (i. but not currently recognized by the IMA-CNMNC. Fluor-elbaite recognized by the IMA-CNMNC (Bosi et al.e. and Cl (apfu) contents OH.. 2013). in press-a). 2013).5 R22 þ R3 þ Fe22 þ Al Mg2Al R11 þ R23 þ Li1 þ Al23 þ R12 þ R23 þ MgAl2 Fe2 þ Al2 R0. i Darrellhenryite recognized by the IMA-CNMNC (Novák et al.. Row Explanations Column numbers in the “Calculation Screen” of WinTcac program 1–31 32–58 59–95 96–98 99–102 103–110 111 112 113–142 143 144 145 146–152 153–175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Major oxide (wt%) tourmaline analyses Recalculated cations Recalculated cations in the T. and fluor-tourmaline) based on the anion occupancy of the W-site Estimation of various parameters used for the classification of tourmaline-supergroup minerals Determination of tourmaline subgroups (i.. b Table 3 Description of column numbers in the Calculation Screen window of WinTcac program.. f Oxy-vanadium-dravite recognized by the IMA-CNMNC (Bosi et al..e. calcic..72 F.53 þ Li1.51 þ R1. alkali-. c Oxy-dravite recognized by the IMA-CNMNC (Bosi and Skogby.. B2O3.5 (Z6) MgAl5 MgAl5 R63 þ Al6 Al6 R63 þ Al6 Al6 R63 þ Al6 R63 þ Al6 Al6 R63 þ Al6 R63 þ Al6 Al6 R63 þ Al6 T6O18 Si6O18 Si6O18 R64 þ O18 Si6O18 Si6O18 R64 þ O18 Si6O18 Si6O18 R64 þ O18 Si6O18 R64 þ O18 Si6O18 Si6O18 R64 þ O18 Si6O18 R64 þ O18 Si6O18 Si6O18 R64 þ O18 Si6O18 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 (BO3)3 V3 (OH)3 (OH)3 S31 À (OH)3 (OH)3 S31 À (OH)3 (OH)3 S31 À (OH)3 S31 À (OH)3 (OH)3 S31 À (OH)3 S31 À (OH)3 (OH)3 S31 À (OH)3 W (OH) F S1 À F (OH) S2 À O O S2 À O S1 À (OH) (OH) S1 À (OH) S2 À O O S2 À O Tsilaisite recognized by the IMA-CNMNC (Bosi et al.51 þ R2. g Vanadio-oxy-dravite recognized by the IMA-CNMNC (Bosi et al. n Tourmaline species recognized by the IMA-2011 tourmaline nomenclature scheme (Henry et al.. 2012a).e. in press-b).53 þ Li0. 2013). 2013b). and X sites Stoichiometric calculation of H2O. F. d Oxy-schorl recognized by the IMA-CNMNC (Bačík et al.5 Al2. 2011).. ‡ Tourmaline species produced experimentally or found in natural settings in which the tourmalines show a tendency for development of these compositions. e Oxy-chromium-dravite recognized by the IMA-CNMNC (Bosi et al. Z. oxy-.. O. h Vanadio-oxy-chromium-dravite recognized by the IMA-CNMNC (Bosi et al. 2012b). † Tourmaline species with compositions found in natural settings. and not recognized by the IMA-CNMNC. / Computers & Geosciences 63 (2014) 70 –87 Table 2 (continued ) Row 32 33 34 35 36 37 38 Vacant group 39 40 41 42 43 44 a General formula Uviten “Fluor-feruvite”† Calcic-subgroup 2 Fluor-liddicoatiten “Liddicoatite”† Calcic-subgroup 3 “Ca–Mg–O root name”‡ “Ca–Fe–O root name”‡ Calcic-subgroup 4 “Ca–Li–O root name”‡ Vacant-subgroup 1 Foititen Magnesio-foititen Vacant-subgroup 2 Rossmaniten Vacant-subgroup 3 “□–Mg–O root name”‡ “□–Fe–O root name”† Vacant-subgroup 4 “□–Li–O root name”† ( X) Ca Ca Ca2 þ Ca Ca Ca2 þ Ca Ca Ca2 þ Ca Vacancy (□) Vacancy (□) Vacancy (□) Vacancy (□) Vacancy (□) Vacancy (□) Vacancy (□) Vacancy (□) Vacancy (□) Vacancy (□) (Y3) Mg3 Fe32 þ R21 þ R13 þ Li21 þ Al3 þ Li21 þ Al3 þ R32 þ Mg3 Fe32 þ R1. Yavuz et al. and Li2O (wt%) contents Calculation of OH. from subgroup 1 to subgroup 5) Determination of tourmaline species Normalization used for the calculation of tourmaline data Total cations at different sites and their allocations Calculated various useful ratios and parameters of tourmaline analyses .. F.5 Al1. hydroxyl-. 2013a). Y. and X-site vacant) based on the dominant occupancy of the X-site Determination of tourmaline species (i..

000 0.000 0.969 0.000 0.000 5.000 0.524 0.128 0.000 0.000 0.000 0.000 0.533 5. Yavuz et al.000 0.047 49.000 0.000 14.000 0.000 28.000 6.374 9.942 0.000 0.000 2.000 49.000 49.000 0.000 6.000 37.000 0.900 11.000 0.000 1.999 0.973 2.274 0.000 6.732 0.000 0.000 0.000 49.393 0.000 6.000 0.000 0.000 0.000 1.580 1.000 6.000 0.000 2.000 0.000 0.000 1.000 0.942 0.000 1.000 S13 35.000 0.000 3.550 1.000 0.000 9.000 7.000 6.000 0.000 3.000 6.000 1.000 1.000 0.000 2.000 3.862† 11.500 3.000 0.000 15.000 23.000 1.000 0.420 9.000 0.000 1.000 1.000 0.000 6.817 2.040 0.000 5.140 0.000 0.000 44.000 1.800 2.000 0.000 0.813 10.065 0.000 6.000 1.000 3.001 6.000 3.000 6.000 0.000 0.000 15.561 9.000 3.000 23.000 1.000 0.000 3.000 6.000 0.000 0.000 6.926 0.000 49.000 6.000 0.824 14.000 0.000 0.000 3.000 3.000 0.000 0.000 16.000 6.000 4.000 3.000 0.047 0.000 1.000 6.000 0.000 2.000 1.000 3.000 3.000 6.000 7.000 3.000 3.000 40.028 0.000 0.000 0.000 6.000 0.008 0.000 1.000 6.590 0.770 0.000 0.000 6.000 0.000 S9 38.130 29.000 0.846 11.000 3.000 5.000 0.000 0.000 0.000 0.000 6.001 6.000 0.000 2.000 0.000 0.000 1.000 0.566 5.041† À 0.000 0.000 1.000 0.000 5.000 0.000 3.731 0.151 0.000 3.000 0.000 8.000 5.000 16.000 0.000 6.000 3.000 0.000 8.000 3.000 16.100 2.670 1.000 37.000 S7 33.000 0.000 0.000 1.000 0.000 49.000 49.000 0.000 0.000 0.000 À 1.000 S6 38.000 2.000 16.000 0.000 5.000 0.000 0.000 0.000 0.000 0.034 o 0.000 3.000 1.000 0.000 1.000 4.000 À 1.140 1.936 0.000 6.308 0.000 8.000 1.000 15.000 7.000 1.000 0.000 0.000 15.000 5.000 0.000 0.000 0.000 0.025 99.000 1.000 15.500 14.000 100.702 10.000 4.000 S10 33.000 0.000 9.000 5.696 0.000 0.000 20.000 2.000 0.000 0.305 0.000 0.000 31.000 0.000 1.000 0.000 6.000 1.000 6.000 1.000 0.000 0.000 0.000 0.000 3.000 0.000 49.000 6.763 0.000 7.000 3.000 3.009 2.000 1.000 1.000 0.000 3.000 0.000 14.000 3.948 2.000 100.000 6.000 S12 39.768 5.000 0.000 1.000 1.000 0.000 6.000 15.000 0.000 49.000 9.148 0.000 4.000 4.984 0.000 15.000 0.000 5.000 0.000 13.000 15.148 0.000 1.000 3.001 1.000 0.771 10.000 À 1.000 100.000 0.000 3.999 0.000 2.000 0.159 0.000 6.977 2.000 0.000 0.000 1.000 4.000 1.000 3.486 0.000 0.000 3.000 6.000 À 1.000 2.000 0.423 0.000 49.000 7.000 0.045 0.000 5.000 0.000 6.000 16.000 6.000 16.000 6.500 13.000 0.543 0.000 0.000 14.000 6.762 À 0.060 3.000 0.000 0.000 0.000 7.526 9.198 0.000 0.000 3.500 0.000 5.000 100.000 0.000 1.598 10.000 6.000 16.000 0.000 6.500 0.000 9.000 0.000 0.775 5.000 0.751 0.000 0.159 2.000 0.000 0.000 1.000 1.895 À 0.000 0.016 0.003 7.000 9. Row 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 SiO2 TiO2 Al2O3 Fe2O3 FeO MnO MgO CaO Na2O K2O Li2O F H2O B2O3 –O ¼ F Total (wt%) S1 36.000 0.000 0.000 2.001 1.000 0.186 0.699 0.000 0.000 0.000 1.000 0.000 3.000 0.000 2.999 0.224 0.000 0.000 6.000 6.252 0.000 0.000 S3 38.000 6.001 S4 37.000 0.000 3.000 7.000 0.000 3.748 100.000 0.000 0.000 100.000 0.000 20.000 0.000 0.190 10.000 2.242 0.000 S8 37.846 100.000 2.000 15.000 0.000 100.000 49.000 0.000 0.000 1.000 0.000 100.000 0.000 0.000 15.175 1.000 14.000 0.000 1. / Computers & Geosciences 63 (2014) 70 –87 Cations based on 31 anions 17 T-site Si 18 Al 19 T-site total (apfu) 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Z-site Al Fe3 þ Mg Fe2 þ Z-site total (apfu) Y-site Al Ti Fe2 þ Mn Mg Li Y-site total (apfu) X-site Ca Na K X-site vacancy X-site total (apfu) Z þ Y sites total (apfu) T þ Z þ Y sites total (apfu) T þ Z þ Y þ X sites total (apfu) Si excess (apfu) Cation charge R1 (apfu) R2 (apfu) R3 (apfu) X Al (Al-in-R2) (apfu) R þ (apfu) R2 þ (apfu) R3 þ (apfu) Mgn (apfu) .000 0.000 1.038 0.956 0.000 0.000 1.000 4.214 0.762 0.000 0.000 4.Table 4 Selected tourmaline analyses (wt%) with their structural formulae (apfu) and important parameters calculated by WinTcac program.003 1.000 3.000 3.000 7.000 16.000 6.000 1.000 0.500 1.000 1.000 1.999 6.000 0.000 0.000 0.000 20.000 0.000 0.193 0.000 0.000 0.000 0.047 5.000 73 F.000 0.000 0.000 6.819 0.000 12.000 16.000 0.000 9.000 0.000 0.000 9.000 0.000 0.914 0.684 5.000 0.000 5.996 0.000 0.000 1.000 0.000 2.832 100.001 6.001 6.000 3.000 2.000 0.000 1.000 0.000 0.000 3.000 0.000 0.000 0.000 49.000 6.000 0.758 S2 34.000 0.838 0.824 0.000 0.000 0.000 6.500 1.000 3.000 6.709 À 0.000 0.000 29.872 0.000 3.000 0.000 0.000 6.000 0.117 0.000 1.000 0.000 0.914 5.000 6.000 0.000 1.000 0.617 0.000 38.000 2.427 0.000 2.000 0.000 6.226 0.000 6.000 0.820 100.000 0.462 0.000 0.000 2.000 0.000 6.869 À 0.000 0.000 0.000 0.000 6.000 0.000 0.000 49.000 3.000 9.000 0.166 0.000 0.000 2.000 0.026 0.000 0.000 0.001 6.649 0.000 1.000 6.000 6.000 1.000 3.000 0.000 5.000 13.000 3.000 S14 38.000 26.000 0.000 35.812 0.000 0.000 2.130 7.000 3.000 15.000 0.000 0.000 0.632 0.347 0.000 26.000 14.000 0.000 0.690 0.000 0.776 2.000 4.000 S11 36.000 0.000 9.500 0.000 0.000 0.000 3.000 1.780 0.585 0.000 0.000 0.000 0.000 6.000 5.000 49.000 3.000 2.000 0.758 100.250 À 0.000 6.000 1.818 11.000 1.000 6.416 0.000 6.000 2.000 6.000 3.000 0.000 0.871 15.000 0.000 0.000 1.000 0.000 3.000 1.000 0.000 99.000 S5 34.000 4.000 0.839 11.828 0.468 6.000 1.000 1.700 0.000 0.000 8.000 20.

000 Ca Mg2 þ 3.000 1.000 0.000 Al3 þ 6.667 0.000 0.000 0.000 0.000 1.000 0.000 Si OH 4þ 0.000 1.000 Al3 þ 5.000 Al3 þ 5.000 Al3 þ 7.000 0.000 0.000 Na Fe2 þ 3.000 Al3 þ 0.455 0.000 1.000 S13 7.000 0.999 0.000 Al3 þ 2.000 0.000 1.000 Al3 þ 6.455 0.000 0.000 1.000 0.000 0.000 1.000 HydroxyAlkali Subgroup 1 Schorl Li species 0.000 0.000 Si OH 4þ 0.898 Al3 þ 5.000 1.000 X-site vacant Mg2 þ 2.000 0.360 0.000 0.000 0.000 Si OH 4þ 0.000 0.000 1.000 1.944 0.000 0.000 0.000 HydroxyAlkali Subgroup 2 Elbaite other 1.000 1.000 0.000 0.000 3.000 0.000 1.000 Al3 þ 5.000 1.000 1.000 Mg2 þ 1.000 S11 5.240 0.000 Al3 þ 5.488 0.000 0.000 Al3 þ 6.001 1.000 0.000 1.000 1.003 1.000 0.000 1.000 1.000 Al3 þ 1.000 S5 6.455 0.000 0.000 4.000 0.000 S14 7.000 0.000 3.000 HydroxyCalcic Subgroup 1 Uvite Li species 0.664 0.833 0.000 0.615 1.538 0.000 0.000 3.000 0.540 0.000 3.000 1.000 4.000 Al3 þ 5.000 1.000 4.000 HydroxyAlkali Subgroup 1 Dravite other 0.000 1.000 1.000 0.833 0.000 0.000 FluorAlkali Subgroup 1 other 0.000 0.000 4.000 Al3 þ 6.332 0.000 0.000 0.000 1.000 0.000 2.000 4.086 3.000 0.000 1.200 4.000 1.000 0.000 S7 5. 2011) n S1 6.000 Si OH 4þ 0.000 0.000 Li species 0.000 1.000 0.000 3.000 0.000 1.000 0.750 0.000 1.000 Si OH 4þ 0.000 X-site vacant Fe2 þ 0. 2011) Subgroup name (Henry.000 0.000 1.000 4.000 0.000 1.000 0.000 1.000 1.000 4.000 1.000 1.000 0.000 1.000 1.000 3.000 1.000 Al3 þ 6.000 0.500 0.000 4.000 0.000 4.031 0.000 Mg2 þ 1.000 0.000 0.000 HydroxyX-vacant Subgroup 1 Foitite FluorFluorCalcic Calcic Subgroup 1 Subgroup 1 .000 1.000 Al3 þ 7.000 3.000 1.000 0.000 Na Fe2 þ 3.000 3.000 S12 7.000 0.000 0.000 1.000 4.000 Al3 þ 8.000 0.000 Mg2 þ 0.000 Si OH 4þ 0.778 0.000 3.000 1.997 0.000 0.000 1.000 1.000 3.000 0.571 1.200 4.000 1.000 1.000 1.000 1.000 S3 6.000 1.000 0.000 1.000 S8 5.000 Si OH 4þ 0.000 0.500 S4 6.556 0.000 Al3 þ 6.000 0.000 0.000 1.000 1.066 0.000 Mg2 þ 0.000 0.000 S6 5.460 4.000 0.000 Mg2 þ 1.214 Al3 þ 5.000 0.000 0.001 4.000 0.000 0.000 0.000 Ca Fe2 þ 0.000 Ca Fe2 þ 3.000 2.684 0.000 1.000 1.000 0.000 0.000 Al3 þ 6.000 4.000 1.000 Si OH 4þ 0.000 0.000 S10 5.000 0.000 1.000 Al3 þ 6.000 0.000 1.556 1.000 0.000 0.000 0.001 0.000 0.000 4.000 3.000 0.140 Si OH 4þ S2 6.500 0.000 Al3 þ 1.460 1. Yavuz et al.200 3.000 Ca Fe2 þ 0.000 1.000 0.000 0.000 0.000 0.000 1.000 0.000 HydroxyX-vacant Subgroup 2 Rossmanite other 0.000 1.756 0.000 2.001 3.000 0.000 1.000 3.000 1.000 0.000 0.000 Al3 þ 1.000 0.000 0.000 1.000 1.000 Al3 þ 5.000 S9 5.000 1.001 1.000 0.000 0.000 0.000 1.786 Ti4 þ 0.000 1.000 Na Mg2 þ 3.000 1.778 0.000 0.000 1.000 0.000 Na Mg2 þ 2.000 1. 2011) Tourmalie species (Henry.200 3.000 1.999 0.556 0.000 1.500 0.750 0.000 Si4 þ OH other 1.000 1.000 Al3 þ 7.000 1.999 3.389 0.000 0.000 1.000 Ca Fe2 þ 3.000 4.000 Al3 þ 7.000 1.74 Table 4 (continued ) Row 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 Al (apfu) Nan (apfu) OHn (apfu) Fetot/(Fetot þ Mg) Na/(Na þ Ca) Al/(Al þ Mg) Al/(Al þ Si) Al/(Al þ Fetot þ Mg) Ca/(Ca þ Fetot þ Mg) OH (V þ W sites) OH (V-site) O (V-site) OH (W-site) F (W-site) O (W-site) V þ W sites Total (apfu) Dominant cation (X-site) Dominant divalent cation (Y-site) Total divalent cation (Y-site) (apfu) Dominant trivalent cation (Y-site) Total trivalent cation (Y-site) (apfu) Dominant divalent cation (Z-site) Total divalent cation (Z-site) (apfu) Dominant trivalent cation (Z-site) Total trivalent cation (Z-site) (apfu) Total divalent cation (Y þ Z sites) Dominant trivalent cation (Y þ Z sites) Total trivalent cation (Y þ Z sites) Dominant quadrivalent cation (Y þ Z sites) Total quadrivalent cation (Y þ Z sites) (apfu) Dominant cation (T-site) Dominant anion (V-site) Li-species test (Y-site) Mg/(Mg þ Fe2 þ ) (Y-site) R2 þ /(R2 þ þ 2Li) (Y-site) Ca/(Ca þ Na þ K) (X-site) Vacancy/(Ca þ vacancy) (X-site) Vacancy/(Na þ K þ vacancy) (X-site) O/(O þ OH þ F) (W-site) OH/(OH þ F) (V-site) Al/(Al þ Fe3 þ þ Cr) (Z-site) Fe3 þ /(Al þ Fe3 þ þ Cr) (Z-site) Si/(Si þ B þ Al) (T-site) Species series (W-site) Group name (Henry.000 0.000 1.000 0.000 Al3 þ 7.000 FluorCalcic Subgroup 2 other 0.000 0.000 0.000 Ca Mg2 þ 3.000 1.000 0.000 0.000 1.000 1.538 0.000 0.000 1.000 0.556 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.455 0.999 3.000 F.000 0.018 0.000 0.000 other 1.000 4.000 1.000 2.000 0.000 4.509 3.000 0.000 0.000 1.000 3.000 0.000 1.000 Al3 þ 5.000 Al3 þ 6.000 0.000 Na Fe2 þ 0.000 0.000 0.000 X-site vacant Fe2 þ 2.000 0.665 0.000 1.000 0.000 0.000 0.000 0.538 1.000 0.778 0.000 1.000 3.000 4.000 FluorAlkali Subgroup 1 Li species 0.000 1.000 0.000 0.000 Si OH 4þ 0.000 0.000 0.000 0.000 1.667 0.000 HydroxyCalcic Subgroup 1 Feruvite other 1.000 Mg2 þ 1.000 1.000 1.000 1.556 0.000 0.667 1.667 0.000 1.000 1.000 Al3 þ 1.000 1.000 0.667 0.000 Al3 þ 5.000 0.000 0. / Computers & Geosciences 63 (2014) 70 –87 0.000 Al3 þ 6.000 Si OH 4þ 0.000 0.000 1.000 Si OH 4þ 0.000 0.001 4.509 0.000 1.000 3.000 HydroxyX-vacant Subgroup 1 other 0.000 Si OH 4þ 0.000 1.000 0.000 1.000 0.000 0.556 0.000 1.552 0.000 0.000 1.000 0.000 1.000 0.000 1.538 1.000 0.000 0.000 1.000 3.000 0.000 HydroxyCalcic Subgroup 2 Liddicoatite other 0.000 0.999 1.500 0.999 1.000 Al3 þ 1.000 4.000 1.000 Al3 þ 6.000 4.000 4.000 1.000 0.000 0.000 0.000 0.000 Al3 þ 6.000 1.556 0.786 2.

. T ¼ Si4 þ . X-vacant subgroup 1 Calcic subgroup 2 Hydroxy- Hydroxy- Fluor- Fluor- Fluor- Hydroxy- Calcic subgroup 1 Uvite Fluorliddicoatite Fluorliddicoatite Calcic subgroup 1 Fluorferuvite Fluorferuvite Calcic subgroup 1 Fluoruvite Fluoruvite X-vacant X-vacant subgroup 2 subgroup 1 Rossmanite Foitite Hydroxy- Magnesiofoitite Magnesiofoitite 2. Al3 þ . 1995). Y ¼ Fe2 þ . and Mg–Fe dominated tourmaline (dravite-schorl). shares out the recalculated cations at different sites (T.. to calculate structural formulae of tourmaline analyses based on the current International Mineralogical Association (IMA-2011) nomenclature scheme. WinTcac.. Henry (2011) developed an Excel spreadsheet. a Windows program for tourmaline calculation and classification. B ¼ B3 þ . but the best known minerals are dravite. Mg2 þ . The program described here is a comprehensive implementation of the chemistry-based nomenclature of the tourmaline-supergroup minerals (Henry et al. F1 À . Nomenclature and Classification (CNMCN) has classified tourmalines with the tourmaline-supergroup terminology as they consist of two or more mineral groups (Henry et al. Li1 þ . Nan ¼ Na þ K (row 51). apfu ¼ atomic per formula unit. V ¼ OH1 À and O2 À . Yavuz et al. and tetravalent cations and mono. 2011). The general formula of tourmaline-supergroup can be expressed as XY3Z6(T6O18)(BO3)V3W.1. K1 þ .. and Cr3 þ . Pesquera et al. tri-. where the most common ions (or vacancy) at each site are X ¼ Na1 þ . R3 ¼ Al þ 1. and O2 À . X Al (Al-in-R2) ¼ Al þ 1. Z ¼ Al3 þ . schorl. 2. Y. Fe3 þ .g. the start-up screen form with various pull-down menus and equivalent shortcuts appears on the screen. Yavuz. and Cr3 þ . The program defined standard 29 variables for calculation and classification of tourmaline analysis in the following order: FluorFluorHydroxyHydroxyHydroxy- Species series (W-site) (by WinTcac) Group name (by WinTcac) Subgroup name (by WinTcac) 97 98 99 100 Tourmaline species (by WinTcac) Alkali subgroup 1 Dravite Alkali subgroup 1 Schorl Alkali subgroup 2 Elbaite Alkali subgroup 1 Fluordravite Fluordravite Alkali subgroup 1 Fluorschorl Fluorschorl . F1 À ..org/isdl. Yavuz et al. Ca2 þ . Z. Mn2 þ . (†) ¼ Calculated by WinTcac. which is compiled by using the Inno Setup software (http://www.33Ti þ Si-12 (row 45) (London and Manning.. Cl1 À . programs as well as spreadsheets to calculate and classify the structural formulae of tourmalines are limited (Yavuz. This formula show that tourmaline incorporates a wide variety of elements as mono-. On successful installation of the WinTcac program. R3 þ ¼ Al3 þ þ Fe3 þ þ 1. WinTcac. there are essentially two main types of common tourmaline: Li-dominated tourmaline (elbaite-rich). and elbaite (Dutrow and Henry. According to the IMA-2011 (Henry et al.F. by selecting New File from the pull-down menu of File option or pressing the Ctrl þ N keys. Pb2 þ . R þ ¼ Na þ þ K þ þ 2Ca2 þ (row 46). 2011). 2011) and it is intended for use with major oxide (wt%) tourmaline chemical data. Program description Compared to the software on amphibole group minerals (e. the tourmaline-supergroup consist of 18 species (Table 2). 2006). R2 þ ¼ Fe2 þ þ Mg2 þ þ Mn2 þ (row 47). di-. OHn ¼ OH þ F (row 52) (Henry and Dutrow. Mgn ¼ Mg þ Fe2 þ þ Mn þ 2Li–Ti (row 49). Data entry The users of this program can edit tourmaline analyses by clicking the New icon on the toolbar. et al. This software calculates tourmaline analyses both based on 31 O atoms normalization as default and 15 cations and 6 silicons as optional.and divalent anions as well as extensive solid solution at Z and Y sites (Table 1). and allows the user to display tourmalinesupergroup minerals in various binary and ternary diagrams by using the Golden Software's Grapher program. 1989). WinTcac consists of a self-extracting setup file. and W ¼ OH1 À . 75 Hydroxy- Calcic subgroup 2 Calcic subgroup 1 Liddicoatite Feruvite Hydroxy- The Subcommittee on Tourmaline Nomenclature (STN) of the International Mineralogical Association's Commission on New Minerals. Ti4 þ . R1 ¼ Na þ Ca (row 42). jrsoftware.3Ti4 þ (row 48) (Foit Jr. R2 ¼ Fetot þ Mg þ Mn(row 43). 2002. Fe3 þ . and B3 þ . and vacancy (□). In this study. Mg2 þ . is the compiled software developed for running on the Microsoft Windows platform. we developed a Microsoft Visual Basic program. Al3 þ . (2008) presented a Visual Basic program (TOURCOMP) based on a linear algebraic model to calculate the end-member proportions of tourmaline analyses from their structural formulae. and X). Consequently. estimates the OH À 1 and O2 À contents at the V-site and OH1 À . which is designed to use already-calculated cations for determining the tourmaline species based on an ordered distribution of elements in the tourmaline formula taking into account the current tourmaline nomenclature scheme.php). and O2 À contents at the W-site. 2011). Aln ¼ Al þ Fe3 þ þ 2Ti– Li (row 50). 1997. 2007 and references therein). 1990). / Computers & Geosciences 63 (2014) 70 –87 Notes: Tourmaline analyses are taken from Henry (2011).33Ti (row 44).

Cr2O3. and Fig. Cs2O. Li. which is uncommon. B. CuO.. For example.e. Li2O. Classification of primary tourmaline groups in the ternary Ca2 þ —X-site vacancy—Na1 þ (K1 þ ) system based on the dominant occupancy at the X-site (from Henry et al. Na2O.. normalization approach based on 24. With the complete tourmaline analyses. 2. (b) Plot of tourmaline species in the ternary O2 À –F1 À –OH1 À system based on the anion occupancy of the W-site (from Henry et al. secondary-ion mass spectrometry (SIMS). Clark.. 2. 2011). PbO. Normalization on 6 (apfu) of Si seems to be an appropriate procedure for many Li-rich tourmalines.5 anions may provide a good first approximation. xls” or “. can be loaded into the program's data entry section by clicking the Open Excel File option from the pull-down menu of File and then selecting the “1997– 2003 Files” or “2007–Later Files” alternatives.xlsx”. ZnO. and B). K2O. without accurate analyses of H. H2O. V2O3. stored in a different file name with the extension of “. SnO2. Tourmaline analyses typed in Excel files with the extension of “.e. Normalization approach based on the Si ¼ 6 (apfu) is useful for tourmaline analyses with significant amounts of unanalyzed elements especially for Li contents (Henry et al. tourmaline analyses can be typed in a blank Excel file (i. Li. The program allows the user to select the normalization option for the calculation of structural formulae based on 31 anions. The 15 total cations normalization procedure will be appropriate for tourmalines in almost all metamorphic and most igneous rocks (Henry et al. it can be stored with the extension of “. 2011).. Z and T sites. Y þ Z þ T ¼ 15 assumes a stoichiometric amount of B. MgO. magicangle-spinning nuclear magnetic resonance (MAS NMR).. 2011). Additional knowledge on data entry or similar topics can be reached by pressing the F1 function key to display the WinTcac help file on the screen. including light elements (H. Al2O3. and fully occupied Y.2.g. not just different options in the normalization. BaO. Fe2O3. For an incomplete tourmaline analysis.e. Bi2O3. (a).76 F. normalization can be properly carried out on a 31 anion basis that would give an accurate formula (Henry and Dutrow. 2011). and then loaded into the program's data entry section by clicking the Open Excel File option from the pull-down menu of File for the next calculation.xls” or “. Henry et al. TiO2. Fe. Normalization Normalization based on anions and cations can be used for tourmaline recalculation scheme. 2007. Cr.. but are based on assumptions about the site occupancy. F. The best approach for determination of the structural formula of tourmaline-supergroup minerals is to use all possible analytical techniques (e. This method assumes that T-site is fully occupied by Si and there is no significant amount of tetrahedral Al or B contents. Yavuz et al. 2011). Mn. FeO. as in the above order. in fact.. Fig. Normalized to 15 total cations (i. 15 total cations (i. 2011). MnO. 2011). and 57 Mössbauer spectroscopy) for a tourmaline sample.e. C:\Program Files\WinTcac\Open Excel Files) can be used for this purpose by the user. two representative tourmaline Excel data files (WinTcac_Henry and WinTcac_Test) in the folder (i. and B2O3. V. CoO. Y þ Z þ T) is the recommended approach for tourmaline with low Li contents and minor B in the tetrahedral site (Henry et al. By selecting the Edit Excel File option from the pull-down menu of File and subsequently selecting the “1997–2003 Files” or “2007–Later Files”. 1996. including H2O.. but as it leaves out the W-site (O(1)) this scheme is prone to errors especially for F-bearing tourmaline species. These are. the question is that what is the most convenient normalization scheme for a tourmaline analysis? There are various cation normalization schemes that come with implicit assumptions. SiO2. and Li2O (wt%) contents.xlsx”. Once the tourmaline analyses in an Excel file is displayed on the screen by using the Open Excel File option. B2O3. Rb2O. Cl. . Plot of tourmalines in the ternary V3 þ –Cr3 þ –Al3 þ subsytem (low F3 þ ) used for explaining the dominant occupancy of the Z-site (from Henry et al.. WinTcac estimates site occupancy for normalization based on 31 anions. and requires a known B-content. However. electronmicroprobe.g. Data used in these figures are taken from Henry (2011). and oxidation states of some transition elements (e. WinTcac) in the (C:\Program Files\WinTcac\Edit Excel File) folder.. NiO. Where there is a complete tourmaline analysis..tou” by clicking the Save As option from the pull-down menu of File. Data used in this figure are taken from Henry (2011). Mn2O3. Y þ Z þ T). For example “19 cations” assumes that the X-site is fully occupied.. CaO. and Ti). 1.. / Computers & Geosciences 63 (2014) 70 –87 Sample No.

00 0.000 0.32 37.000 0.000 0.56 1.000 0.455 0.00 3.34 2.000 0.000 0.000 0.59 À 0.094 3.000 0.00 3.92 10.856 0.86 10.00 0.000 3.000 0.000 3.865 0.328 0.971 2.058 0.000 0.055 0.00 0.18 9.000 2.00 0.230 4.516 0.000 0.000 0.000 2.135 0.073 0.000 0.000 2.984 0.001 3.141 0.450 0.000 0.000 0.000 0.073 0.777 0.627 0.000 1.000 0.81 0.000 0.02 39.00 2.006 0.000 Na Mg2 þ Fe3 þ Al3 þ Mg2 þ Al3 þ R4d 33.00 0.019 0.606 3.000 2.00 2.00 37.000 3.044 0.002 99.450 0.000 0.00 2.000 0.00 0.05 0.000 0.020 0.914 0.073 0.012 0.000 2.000 0.64 24.326 0.000 0.912 0.00 0.856 2.00 0.00 0.60 9.849 0.26 0.56 À 0.904 5.000 0.210 0.83 À 0.000 100.020 0.00 0.253 6.11 0.315 0.75 0.00 0.550 4.000 100.00 3.19 0.34 0.000 0.056 0.52 0.000 0.41 4.000 0.48 0.654 0.25 0.484 1.531 0.667 0.000 0.36 12.83 0.000 0.756 0.61 5.00 2.11 0.11 0.00 8.30 38.00 0.908 0.Table 5 Examples of recently recognized tourmaline species with their calculation and classification parameters by WinTcac program.35 À 0.86 11.708 0.000 0.781 0.24 À 0.000 1.00 0.000 0.000 0.654 2.21 0.42 0.00 0.021 0.00 0.10 0.170 5.000 99.144 0.39 2.000 0.78 0.813 0.81 36.000 Na Fe2 þ Al3 þ Al3 þ Fe2 þ Al3 þ R5e 31.141 0.000 3.01 0.00 9.043 0.97 0.000 0.000 0.50 0.187 0.000 Na Fe2 þ Al3 þ Al3 þ Fe2 þ Al3 þ R3c 37.000 0.000 7.29 20.016 2.49 0.095 5.566 0.65 1.685 0.095 0.153 0.000 2.00 0.32 0.000 0.00 0.01 À 0.73 0.000 3.000 Na Fe2 þ Al3 þ Al3 þ Fe2 þ Al3 þ R9i 32.000 0.055 0.000 0.00 0.000 0.000 0.000 0.00 0.209 0.000 0.77 0.65 0.038 0.27 0.193 0.193 3.408 0.000 100.000 100.832 4.000 0.000 0.000 3.00 42.60 0.00 0. Row 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 SiO2 TiO2 Al2O3 V2O3 Cr2O3 Fe2O3 FeO MnO ZnO MgO CaO Na2O K2O Li2O F Cl H2O B2O3 –O ¼ F –O ¼ Cl Total (wt%) R1a 36.00 0.094 0.000 3.000 0.87 0.000 0.583 0.003 0.408 0.109 À 0.000 1.029 0.031 0.095 5.00 2.48 0.00 0.813 2.222 0.000 Na Mn2 þ Al3 þ Al3 þ Mn2 þ Al3 þ R2b 37.184 0.24 0.244 0.756 0.599 0.78 0.09 10.08 0.245 3.23 0.135 0.00 7.81 0.00 0.110 5.97 1.79 0.00 0.24 2.685 4.09 0.14 33.017 0.000 0.102 0.000 101.00 7.022 0.81 0.000 3.000 0.03 0.000 0.17 0.000 0.10 0.000 2.65 10.232 0.34 0.01 2.09 2.00 0.00 2.03 10.81 0.052 5.546 0.889 0.004 0.971 0.03 0.31 0.408 0.889 0.00 0.000 0.200 3.284 0.00 2.269 0.000 0.178 5.000 1.177 0.000 0.00 0.000 100.200 0.807 4.00 8.000 0.947 5.000 2.000 3.00 9.000 Na Mg2 þ V3 þ Al3 þ Mg2 þ Al3 þ R8h 37.94 0.003 0.897 0.017 6.438 0.792 0.000 0.000 0.032 0.51 0.00 0.000 0.019 0.00 0.000 3.000 3.000 3.143 0.36 15.662 4.00 0.15 0.09 0.00 2.105 0.00 0.000 1.58 1.07 1.000 4.00 0.25 0.133 0.012 1.45 À 0.362 0.016 0.842 0.56 0.024 1. Yavuz et al.48 0.13 0.859 4.00 2.00 0.64 0.40 9.333 0.000 Na Mg2 þ V3 þ Cr3 þ Mg2 þ Cr3 þ R6f 33.00 0.000 0.000 4.00 5.000 0.872 0. / Computers & Geosciences 63 (2014) 70 –87 Cations based on 31 anions 22 Si (apfu) 23 Ti 24 Al 25 V 26 Cr 27 Fe3 þ 28 Fe2 þ 29 Mn 30 Zn 31 Mg 32 Ca 33 Na 34 K 35 Li 36 F 37 Cl 39 B 40 41 42 43 44 45 46 47 48 49 50 51 52 53 OH (V þ W sites) OH (V-site) O (V-site) OH (W-site) F (W-site) Cl (W-site) O (W-site) V þ W sites total (apfu) Dominant Dominant Dominant Dominant Dominant Dominant cation (X-site) divalent cation (Y-site) trivalent cation (Y-site) trivalent cation (Z-site) divalent cation (Y þ Z sites) trivalent cation (Y þ Z sites) 77 .850 5.76 0.039 7.00 7.000 7.00 0.88 0.000 0.000 Na Mg2 þ V3 þ V3 þ Mg2 þ V3 þ R7g 35.000 0.003 3.10 0.055 0.000 Na Mg2 þ V3 þ V3 þ Mg2 þ V3 þ F.00 2.000 0.06 1.19 0.002 7.815 0.000 0.315 0.021 5.32 3.000 0.346 0.362 3.49 0.00 7.10 0.12 1.000 99.036 4.196 0.025 0.000 0.00 2.58 1.818 0.02 0.00 0.000 0.

/ Computers & Geosciences 63 (2014) 70 –87 OxyAlkali subgroup 3 Vanadio-oxy-chromium-dravite 6 silicons from the pull-down menu of Normalization ) Structural formulae.e. thus provides the user the opportunity to calculate tourmaline analyses from a variety of modes of occurrence. in press-a).010 0.020 0.000 0.000 1.000 0.000 0.685 0.. and results are given in Table 4.162 1.e.000 0.. ∑) in the Data Entry Section of the program...3.000 0.000 0.274 0. that Fe3 þ values calculated from this equation makes direct assumptions about the exchange vector for Fe3 þ .555 0. Li (apfu) ¼ 3 À (∑Y-site)) as proposed by Henry and Dutrow (1996).000 0. Validity of program outputs has been tested for numerous tourmaline data sets. Yavuz et al.074 0. however.e.5 oxygens basis. f Oxy-vanadium-dravite (Bosi et al.859 0.000 1. which are not universally accepted.5 oxygens normalization scheme. B2O3.157 0.000 R1a 3. WinTcac calculates the ferric iron content of microprobe-derived tourmaline analysis based on criteria given by Lynch and Ortega (1997) by clicking the Fe3 þ estimation for 24. the Li content of tourmaline can be calculated stoichiometrically by initially normalizing to 29 oxygens basis or 24. Oxy-dravite (Bosi and Skogby. 2013). 1987).000 other 1.230 1. A list of the specific calculation steps in the Calculation Screen of the program is given in Table 3. 1974.240 0... and H2O estimation Tourmalines in Li-bearing pegmatites may contain a significant amount of lithium at the Y-site.249 0. and Cl to 4 for microprobe-derived tourmaline analyses.000 0. Li-species test (Y-site) Mg/(Mg þ Fe2 þ ) (Y-site) R2 þ /(R2 þ þ 2Li) (Y-site) Ca/(Ca þ Na þ K) (X-site) Vacancy/(Ca þ vacancy) (X-site) Vacancy/(Na þ K þ vacancy) (X-site) O/(O þ OH þ F) (W-site) OH/(OH þ F) (V-site) Notes : apfu ¼ atomic per formula unit. Lynch and Ortega (1997) proposed that ferric iron state of tourmaline analysis at the Y-site may be calculated from the simple equation (i.g. Droop. 2012a). and then estimating Li (apfu) content (i. 2012b). 2013a). Using this approach to allocate ferric iron content at Y and Z sites is also impossible without taking into account the Mössbauer effect spectroscopy (Fuchs et al.069 0. e Oxy-chromium-dravite (Bosi et al.. Once the tourmaline analyses are processed by clicking the Calculate icon (i.000 0.. stoichiometric amounts of B ¼ 3 apfu) and calculates H2O (wt%) contents if Yes option is selected from the pull-down menu of H2O Calculation ) Calculate H2O content.023 0. Clicking the (OH þ F þ Cl) ¼ 4 option under the pull-down menu of Normalization ) Structural formulae allows the user to normalize the sum of OH.000 Ti4 þ R4d OxyAlkali subgroup 3 Oxy-chromium-dravite other 1. Fluor-elbaite (Bosi et al.000 1.78 F.000 0. WinTcac calculates the stoichiometric amounts of Li2O (wt%) except for the 15 cations (i. g Vanadio-oxy-dravite (Bosi et al.. 1995).000 0. 2013b).550 0. other 0..149 0.095 0.000 1. Li.. Pressing the Ctrl þ F keys or clicking the Open File to Calculate option from the Calculate menu also executes to calculate these selected data file with the extension of “. d Oxy-schorl (Bačík et al. WinTcac.885 Ti4 þ R5e Tsilaisite (from Bosi et al. Y þ Z þ T) normalization method. Tourmaline analyses: Table 5 (continued ) Row Species series (W-site) Group name (X-site) Subgroup name Tourmaline species 55 56 57 58 59 60 61 62 54 63 64 65 66 a .351 0. Papike et al.062 0.000 1. Worked examples The following examples show how WinTcac can be used for a variety of calculations and classifications of tourmalinesupergroup analyses. 1989).000 0.938 Ti4 þ R3c OxyAlkali subgroup 3 Oxy-schorl other 0..990 other 0. In such cases.g.664 1. 2013)..5 oxygens normalization option from the pull-down menu of Normalization ) Structural formulae in the Start-up Screen.4.832 1..717 0.000 0..807 1.000 0. in press-b).952 0.e. Li 1.000 Ti4 þ Ti4 þ R8h OxyAlkali subgroup 3 Oxy-vanadium-dravite R6f OxyAlkali subgroup 3 Vanadio-oxy-dravite R7g 2.423 0.. WinTcac also automatically assumes B2O3 (wt%) (i. Fe3 þ (apfu) ¼ Fetot À (3 À Mg) À Ca) based on the 24.000 0.988 1. F.952 R9i OxyAlkali subgroup 4 Darrellhenryite 2.000 1. FluorFluorAlkali Alkali subgroup 1 subgroup 2 Tsilaisite Fluor-elbaite Li 0.000 0. Ferric iron estimation Although the Fe3 þ contents calculated from electron-microprobe measurements do not correlate with measured Fe3 þ values (McGuire et al. all the estimation output is displayed in columns 1–179 (see Table 3) of the Calculation Screen. By clicking the Yes option from the pull-down menu of Li calculation ) Calculate Li content.341 1.000 R2b OxyAlkali subgroup 3 Oxy-dravite species 0. 2013).755 0. amphibole and pyroxene) analyses derived from electronmicroprobe technique (e.973 0.316 0.000 1..tou”. b c Dominant quadrivalent cation (Y þ Z sites) Ti4 þ other 0.e. h Darrellhenryite (Novák et al.. i Vanadio-oxy-chromium-dravite (Bosi et al. Users must be aware. an empirical ferric iron estimation procedure can be used for some of the rock-forming mineral (e.991 1.

and Li2O (wt%) contents of electron-microprobe tourmaline data are listed in columns 96–98 in the Calculation Screen.1. Fig. Z. . (c) Dominance of O2 À at the W-site.. Data used in these figures are taken from Henry (2011).F.and X-vacant groups. (b) Dominance of F1 À at the W-site. WinTcac first calculates cations of tourmaline analyses and then distributes the recalculated values into the T. 3.and calcic groups. Yavuz et al. 2011). Data used in these figures are taken from Henry (2011). Classification of alkali-group tourmaline species in the ternary 2Li1 þ –YFe2 þ –YMg2 þ subsystem (from Henry et al. Y. Calculation of tourmaline data and the IMA-2011 classification diagrams Representative tourmaline-supergroup mineral analyses with their estimations based on 31 anions by the program are given in Table 4. F. Calculation of OH. 4. and Cl (apfu) as well as OH and O contents (apfu) at V-site and OH. Stoichiometric estimation of H2O (wt%). Cl. 2011). calcic-. B2O3 (wt%). and X sites (see rows 17–36 in Table 4). (b) Determination of subgroups 1–4 for alkali. / Computers & Geosciences 63 (2014) 70 –87 79 3.. Diagrams for establishing tourmaline subgroups within the alkali-. and O contents (apfu) at W-site (see Fig. (a) Dominance of OH1 À at the W-site. (a) Determination of subgroups 1–4 for alkali. F. and X-vacant groups (from Henry et al.

Yavuz et al.Ca2 þ .. see row 66 in Table 4). Estimation of various parameters (see rows 66–92 in Table 4) used in classification of tourmaline-supergroup minerals are listed in columns from 113 to 142 in the Calculation Screen. dominant divalent cation at the Y-site (e. 2011). 1a) and anion occupancy at the W-site (see Fig. WinTcac defines primary tourmaline groups (row 98 in Table 4) and general tourmaline species (row 100 in Table 4) based on the dominant occupancy at the X-site (see Fig. K1 þ . Na1 þ . (b) Dominance of O2 À at the W-site. Pb2 þ .g. Fig. Fig. Classification of vacant-group tourmaline species in the ternary 2Li1 þ –YFe2 þ –YMg2 þ subsystem (from Henry et al. Data used in these figures are taken from Henry (2011).. 1b). (a) Dominance of OH1 À at the W-site. Mg2 þ .. These parameters include dominant cation at the X-site (e. (a) Dominance of OH1 À at the W-site. (c) Dominance of O2 À at the W-site.g. / Computers & Geosciences 63 (2014) 70 –87 rows 59–65 in Table 4) are displayed in columns from 99 to 110 in the Calculation Screen. . Classification of calcic-group tourmaline species on the ternary 2Li1 þ –YFe2 þ –YMg2 þ subsystem (from Henry et al. 6. 5. 2011). Data used in these figures are taken from Henry (2011). (b) Dominance of F1 À at the W-site..80 F.

in press-b).g. Cr3 þ .. Baksheev and Kudryavtseva.. 2012. Henry and Dutrow. Al3 þ . V3 þ . 2013a).. R2 ¼ Fetot þ Mg þ Mn (apfu).. see row 67 in Table 4). see row 80 in Table 4). and substitution diagrams WinTcac displays total 88 plots for classification. calcic-. Bačík et al. Because tourmaline is resistant to chemical weathering and mechanical abrasion. / Computers & Geosciences 63 (2014) 70 –87 81 Mn2 þ . calcic.g. 2013)] based on the full characterization of physical. Oxy-dravite (Bosi and Skogby. Compositions of tourmaline data on classification. V3 þ . and metamorphic rocks. R3 ¼ Al þ 1. Aln ¼ Al þ Fe3 þ þ 2Ti–Li (apfu). These diagrams (see Fig. Fe2 þ . 3a and b). Since tourmaline-supergroup minerals have a large compositional range of major and trace elements. OHn ¼ OH þ F (apfu) (Henry and Dutrow. Plot of generalized tourmaline species in the Mg/(Mg þ Fe) vs. Al/ (Al þ Fetot þ Mg). in press-a. 2013). Oxy-chromium-dravite (Bosi et al. 2012b). Morton et al. tourmaline from granitic pegmatitites show high Li contents (e.g. Fetot/(Fetot þ Mg). Al-in-R2 ¼ Al þ 1. environmental. dominant trivalent cation at the Y-site (e. Data used in this figure are taken from Henry (2011). Si excess. compositional variations [e. Yavuz et al. Si4 þ . Henry and Guidotti (1985) proposed to use the composition of detrial tourmaline grains in provenance studies to correlate with tourmaline composition and host-rock type (e. ultramafic. Alternative diagram useful for tourmaline subgroups within the alkali-. 6a and b) tourmaline analyses are displayed in various ternary diagrams... 1990)]. see row 73 in Table 4 and Fig. which are useful for establishing the appropriate tourmaline subgroups and generalized tourmaline species in binary plots (see Figs. chemical. The program allows the user to display some specific diagrams.. and Darrellhenryite (Novák et al. Fe3 þ . whereas Ni-. dominant trivalent cation at the Z-site (e. Oxy-vanadium-dravite (Bosi et al. Fe2 þ .. WinTcac identifies tourmaline-subgroups (see row 99 in Table 4) and corresponding tourmaline species (see row 100 in Table 4) using the estimated parameters in columns from 113 to 142 in the Calculation Screen. 2005. miscellaneous. are displayed by selecting diagram types from the pulldown menu of Graph ) Environmental Diagrams options in the Calculation Screen... Oxyschorl (Bačík et al. The proximity index may be used as a first approximation to identify the relative distance of the granite-related Sn–W deposits to the source of their hydrothermal fluids. WinTcac allows the user to display the modified form of proximity index diagram (see Fig. 2007). 2011). Henry and Dutrow.. 7 and 8).g. Cr-. B3 þ . OH1 À . X□/ (X□ þ Na1 þ þ K1 þ ) diagram (from Henry et al.. . also called as the environmental diagrams (e. recently recognized species [e.. see row 71 in Table 4). calcic (see Fig.. 2011). Although the IMA-CNMNC recognized 18 tourmaline minerals for alkali. 1995). Cr3 þ . and dominant anion at the V-site (e. Mgn ¼ Mg þ Fe2 þ þ Mn þ 2Li-Ti (apfu).33Ti þ Si-12 (apfu) (London and Manning. and vacant group (see Fig. Various calculation parameters such as allocations of sites..g.. van Hinsberg et al. 2013). 2012a).. (e. see row 81 in Table 4). O2 À .33Ti (apfu).g. g. calcic and vacant groups (see Fig. Calculation of all tourmaline analyses by WinTcac is carried out in two windows called Data Entry Screen (see Fig. 2011). and structural properties are determined by WinTcac program with their estimated calculation and classification parameters (Table 5).2. dominant divalent cation at the Z-site (e. 2011a). proximity index ¼ Fe#) of tourmaline can be used as a discriminatory tool for granite–greisen–endocontact systems in granite-related Sn–W deposits based on their compilation of tourmaline analyses. Al3 þ . 9a) and Calculation Screen (see Fig. Fe3 þ . For example.g. environmental.. Nan ¼ Na þ K (apfu).. in press-a. Tsilaisite (Bosi et al. 1992.. 11) by selecting the third Fig. 8. and vacationing groups (from Henry et al. Nascimento et al. Fluor-elbaite (Bosi et al.g. Fifteen tourmaline classification diagrams (see Figs. and V-bearing tourmalines are associated with basic. 1–8) proposed by the IMA-2011 nomenclature scheme can be displayed by WinTcac from the pull-down menu of Graph ) Classification Diagrams of IMA (2011) Nomenclature Scheme options in the Calculation Screen.. dominant cation at the T-site (e. 2011). miscellaneous. 2012). 7. and vacant groups (Henry et al.. Data used in this figure are taken from Henry (2011)..F..e. 5a–c). Mg2 þ . A visual classification of alkali (see Fig.g.. see row 69 in Table 4). they are used as an indicator of the host environment. 2). Al3 þ . 10a and b). 2001.g. Vanadio-oxy-darvite (Bosi et al. Vanadio-oxy-chromium-darvite (Bosi et al. 2004. 3. Fig. in press-b). cation charge. 9b). These plots are viewed by the Golden Software's Grapher program by selecting diagram types from the pull-down menu of Graph in the Calculation Screen of WinTcac. Neiva and Gomes. R1 ¼ Na þ Ca (apfu).... 2013b). Following the group name (see row 98 in Table 4).. and some important ratios [e. This program automatically uses 31 anions normalization scheme for the complete tourmaline data. Pirajno and Smithies (1992) proposed that the FeO/(FeO þ MgO) ratio (i.g. Ertl et al. 4a–c). and substitution diagrams. WinTcac provides the user a visual representation of useful diagrams for establishing the appropriate tourmaline-subgroups minerals within the alkali. Ca/(Ca þ Fetot þ Mg)] are listed in columns from 146 to 175 in the Calculation Screen.

9. Yavuz et al.82 F. . (b) Screenshot of the WinTcac Calculation Screen displaying the results of estimated tourmaline analyses. (a) Screenshot of the WinTcac Data Entry Screen showing data edits of tourmaline-supergroup analyses. / Computers & Geosciences 63 (2014) 70 –87 Fig.

environmental. 1990. These substitution mechanisms that make the tourmaline crystal chemistry difficult to characterize are used in different binary plots to reveal the specific features of tourmaline composition. 2000. Fig. 2001. / Computers & Geosciences 63 (2014) 70 –87 83 Fig. 1989.xlsx).g. names. help file. 2010. Summary and availability of WinTcac WinTcac is a user-friendly software package for tourmalinesupergroup minerals developed for personal computers running the Windows operating system. Baksheev and Kudryavtseva.. and trace elements in the structure and causes isovalent and coupled . 4. The crystallography of tourmaline-supergroup minerals enables to accommodate a wide range of major. Burt.. Hawthorne and Henry... 11.g. Ertl et al. Selway et al. Jiang et al. Dutrow and Henry. Fig. the user can enter and load tourmaline analyses in the Data Entry Screen and make necessary arrangements for a desired calculation scheme.e.. Calculation Screen) allows the user to display the structural formulae at the T. 2011. Data used in these figures are taken from Yavuz et al. Plot of tourmaline composition from granite-related hydrothermal deposits in the MgO (wt%) vs. 1985).e. diagram type from the pull-down menu of Graph ) Environmental Diagrams options in the Calculation Screen.F.. (2008). 1993. Arif et al. 2012b. output. Foit Jr. 10. including support files. 1995. (2008). tou. WinTcac generates mainly two windows: the first (i. 2001.. Bačík et al. WinTcac display recalculated tourmaline data in a variety of binary and ternary classifications. Yavuz et al. 2013). 12) can be displayed by selecting diagram types from the pull-down menu of Graph ) Miscellaneous Diagrams options in the Calculation Screen of WinTcac. Henry and Dutrow. minor. 1996. and the second (i.. 2005. FeO/(FeO þ MgO) diagram (from Pirajno and Smithies. Yavuz et al. Tindle et al. 13 shows some of selected substitution diagrams with their exchange vectors. 1999. Data used in this figure are taken from Yavuz et al. 2013). Data Entry Screen) appears on the screen with several pull-down menus and equivalent shortcuts. 2012a. substitutions (e... subgroups.. 1996. Y. 2013b. Kazachenko et al. Buriánek and Novák. 2000. and miscellaneous diagrams in the Calculation Screen by using the Golden Software's Grapher program. All the estimated tourmaline data in the Calculation Screen are sent to the Microsoft Excel file (i. data files (i. 2004. 1977.e.. WinTcac allows to display recalculated tourmaline analyses in different classification diagrams used by several authors (e.. 2004. Z. 1988. Jiang et al. and X sites with tourmaline classification parameters... By selecting options or clicking buttons on the start-up screen. 2007. and Rosenberg. The program calculates structural formulae of tourmaline analyses according to the IMA-2011 nomenclature scheme for different normalization options. WinTcac allows the user to display 55 different substitution diagrams from the pull-down menu of Graph ) Substitution Diagrams options in the Calculation Screen.e. 1999. (a) The ternary Al–Fetot–Mg plot (from Henry and Guidotti. xls.. 2010. WinTcac is a compiled program that consists of a self-extracting setup file. and dominant cations at each site. groups. Novák and Taylor. 1985). Compositional diagram of tourmalines used for illustrating the host rock type. substitution. Bosi et al. Henry and Dutrow. Gallagher. London and Manning. 1992). Arif et al. These diagrams (see Fig.. (b) The ternary Ca–Fetot–Mg plot (from Henry and Guidotti.

Ca/(Na þ Ca) at the X-site diagram (from Jiang et al. 12. 2005). X-vacancy/(Na þ X-vacancy) diagram (from Dutrow and Henry. (c) Variation of tourmaline in the Al/(Al þ Fe) at the Y-site vs.84 F.. (f) Ternary elbaite-schorl (oxyschorl)-dravite (oxy-dravite) subsystem used for determination of dominant occupancy at the Y-site (from Bačík et al. 1996).. .. 2000). 2012a). Ca/(Ca þ Na) at the X-site (from Tindle et al. (b) Variation of tourmaline in the Fe/ (Fe þ Li) vs. (e) Ternary diagram for the V–Cr–Al subsystem used for showing the dominant occupancy at the Y-site for oxy-tourmaline species (revised from Bosi et al. Na/(Na þ X-vacancy) at the X-site (from Selway et al. 1999).. 2013).. / Computers & Geosciences 63 (2014) 70 –87 Fig. Data used in these figures are taken from Henry (2011). (a) Plot of tourmaline composition in the Fe/(Fe þ Mg) at the Y-site vs. (d) Variation of tourmaline in the Al/(Al þ Fe2 þ ) at the Y-site vs. Yavuz et al.

X-site vacancy diagram (from Henry and Dutrow. (d) Ca vs. Na (apfu) diagram (from Henry and Dutrow.e. Fetot (apfu) diagram (from Williamson et al. (a) Mg vs. (R1 þ þ R2 þ ) (apfu) diagram (revised from Manning. (f) Y þ ZR2 þ vs. 2011). Data used in these figures are taken from Yavuz et al. (c) Ca (apfu) vs. Acknowledgments We thank Darrell J. Henry for providing us representative tourmaline analyses. Fetot (apfu) diagram (revised from London and Manning. 1990). 1990). 1995). The authors are grateful to Vincent . and xlsx). (e) Altot vs. (b) R3 þ vs.F.. The program and its associated files are installed into the directory of “C:\Program Files\WinTcac” during an installation. Yavuz et al. which are used to test during the development of WinTcac program. grf files). / Computers & Geosciences 63 (2014) 70 –87 85 Fig.. The selfextracting setup file is approximately 25 MB and can be obtained in the journal server or from corresponding author on request. 1982). and Grapher plot document files (i. (a) Variation of tourmaline composition. R3 þ (apfu) diagram (from Novák et al. (2008). 13. 2000)..

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