Match! Phase Analysis Report ‘Sample: Negro puntos blancos (LDRX) ‘Sample Data File name MCTLRAW File path ‘momelcristopher/Desktop/INGEMMET/DRX - UNMSM 05.04-2018/MC1 Data collected ‘Apr 26, 2018 10:04:28 Data range 7.990° - 79.990" Number of points 3601 Step size 0.020 Rietveld refinement converged No ‘Alpha? subtracted No Background subte No Data smoothed No. 2theta correction 001° Radiation xrays Wavelength 1.540600 A Matched Phases Index Amount (%) Name Formula sum A 745 cca03 a 255 Slicon oxide $-alpha Quartz low ozs 322 Unidentified peak area A:C Ca 03 (74.5%) Formula sum ccaos Entry number 96-210-0190 Figure-of Merit (FoM) 0.860533 “Tal number of peaks 43 Peaks in range 23 Peaks matched 7 Intensity scale factor 1.01 ‘Space group R3c Crystal system trigonal hexagonal axes) Unit cet = 4.9870 A c= 17.0580 A Me 374 Cale. density 2.714 glom* Relerence Caspi El?ad N., Pokroy Boaz, Lee Peter L. Quintana John P, Zolotoyabko Emil, “On the structure of aragonite’, Acta Crysiallographica Section B 61(2), 129-132 (2005) Formula sum o2si Eniry number 96-101-1173 Figure-of Merit (FoM) 0.815304 “Total number of peaks 35 Peaks in range 20 Peaks matched 14 Intensity scale factor 043 ‘Space group P3i24 Crystal system trigonal hexagonal axes) Unit cell a= 4.9130 A c= 5.4050 A Me 483 Meas. density 2.860 glom* Cale, density 2.849 g/om* Reference Bill R, Hermann C, Peters C, "Studien ueber chemische Bindung mittels Fourieranalyse Ill Die Bindungim Quar2", Naturwissenschaften 27, 676-677 (1939) Candidates Name Formula Entry No. FoM ‘Quartz o2si 96.901-2601 0.7740 Silicon oxide $-alpha (Quartz low) o2si 96401-1173 07730 Quartz o2si 96.901-3322 07738, Quartz 2 si 196-900-5018 07734 Silicon oxide (Quartz) o2si 196-500-0096 07733, o2si 96210-0189 07732, o2si 986-710-3015 O7731 ‘illoon oxide $-alpha (Quartz low) O28) 986-101-1098 07722, O28) 196-230-0371 07704 Quartz o2si 96.900-9667 0.7704 Quartz o2si 196.900.0776 0.7695, Silicon oxide (Quartz low) o2si 96-101-1160 07674Quartz Quartz Quartz Quartz ‘Carbon (Graphite 2H) ‘Carbon (Graphite 3R) Carbon (Graphite 3R) Graphite Boron nitride Quartz Si(P2.07) si02 sio2 Silicon oxide - $-alpha (Quartz low) Magnesium chromate - $-beta ‘Quartz CaB Int4 Se27 Ag (P F6) AIP 04 (00.3 v0.7) Quartz sio2 02 Be S04 Berinite Potassium Mg-Al Layered Double Hydroxide us03 F Boron Nitride Cd CrF6 Helvine Thanium oxydifuoride (00.5 Nbo.5)3 (Si0.5 Sn0.5) ‘and 150 others... Settings Reference database used ‘Automatic zeropoint adaptation Minimum fgure-of. merit (FoM) 2theta window for peak corr Minimum rel. int. for peak corr Parameterfinfuence 2theta Parameterfinluence intensities Parameter mutple/single phase(s) theta) 918 9.36 971 173 1230 13.19 16:12 1781 4785 2029 2075 2302 23.23 2357 26.69 26.99 28.00 2905 2956 3078 30.96 ata 9.6568 9.4455 9.1053 7.5361 7.1898 67079 5.8560 5.0333 4.9643 43742 42773 3.8508 3.8259 37711 3.3376 3.3011 3.1844 3.0713 3.0199 2.9024 28864 o2si 196-901-0147 o2si 96.901-0146 o2si 196-900-5019 o2si 196.901.0148 ce 196-110-0004 ce 196-110-1022 ¢ 126-120-0019 € 96.901-2706 Mo 08 WZ 936-400-1087 BN 96-01-0603, o2si 96.901-1494 o7P2si 196-154-1046 o2si 196-152-6861 o2si 196-153-2513, o2si 196-101-1177 CrMg 04 196-100-8087 o2si 196-900-5020, a8 int4 Se27 196-154-0217 Ag FSP 196-150-9328 ALO4P 196-153-0003, Cura Se 196-210-2501 00.3 V0.7 196-152-7662 281 196-901-5023, Vv. 196-410-5684 o2si 196-153-8065 o2 196-210-6878, Be 04S 196-152-8541 AlO4P 196-900-6550, kK 196-901-1974 ALC0.50Mg2.09.17 —96-210-2793, FLOSS: 196-210-6469, BN 196-591-0080 Cacrre 196-152-5284 Be3 Mnd 0128 Si3 196-900-8378 Cs2H9.5 037.75 Se4 U7 96-901-4848 F207) 196-230-0284 BN 196-900-8008, v 196-410-5687 MoS Nb1.5 $i0.5 $n0.5 96-152-3834 08 Pb Se2.U 196-431-7668 ‘Search-Match COD-Inorg REV204854 2018.01.02 Yes 0.80 0.30 deg. 1 0.50 0.50 0.50 Peak List 10 FWHM Matched 25.02 0.0400 2849 0.0400 2929 0.0400 1722 0.0400 2595 0.0400 2921 0.1200 21.05 0.0400 2891 0.0400 3402 0.0400, 3885 0.0400 67.04 © 02000 B 7626 01200 A 9290 02000 328.07 0.1200 40893 0.1600 «B 35.18 0.0400, 4587 0.0400 53.01 0.1200 1000.00 02800 A 3974 0.0400 30.19 0.0400 07529 07522 0.7464 07416 7331 07331 o733i o733i oi 07242 0.7235 0.7232 07182 07080 07088 0.7065 0.7020 0.7002 0.6974 0.6969 0.6964 06947 6914 06912 0.6902 0.6890 0.6802 0.6878 0.6865 0.6853 06832 0.6830 06807 06784 os781 06780 0672 06768 06765 067492 3114 28701 25.32 0.0800 23 3130 © 28558 «= 28.98 0.0800 24 3154 28345 364301800. 25 3232 27680 ©2547 (0.0800 28 3350 © 26862 22.17 0.0400 27 3458-25921 ©2383 (0.0800 28 3493-25067 «= 34.48. 0.0400 29 3531 25400 ©2822 0.0800 30 3573 25110 ©2272 ~—0.0400 3 3617 24818 «171008 «01200 32 3661 24527 «862701200 B 33 3741-24019 ©3292 0.0400 34 3963 © 22725 «21061 02800 AB 35 4070 22181 «= 2882 0.0400 36 4095 22023 «©2731 0.0400 a7 4239-21908 «= 382702000 38 4337 20845 1799202000 A. 39 4356 20761 10453 (0.0800 40 4391 20801-2976 0.1200 41 472919205 685802400 a2 4771 19045-16384 02800 43 479318965 11435 0.1600 “4 4872 18675 1888503200 45 5018 © 1816711325 «01200 B 48 511317850 ©2271 ~— 0.0800 47 5352 17107 «2038 0.0400 48 5492 16705 36.08. | 0.0400 49 5678 16200 ©3852-0000. 50 8762 1.5985 = 802200400 A 51 5998 «15411 = 7878 = 00800 B 82 ose = 1.5209 «8378 = 02000 A 53 6106 15166 «= 6870 02000 54 6144 = 15080 ©4821 00400. 55 6528 © 14281 «33.58 0.0800 56 6574 «14193 «2201-00400 AB 87 e780 13811 = 304001200 B 58 sate 613743 71.08 © 0.0800 59 683513713 1.44 0.000 B 60 7045 1.3355 = 2086 0200 6 734312886 = 38.24 = 00800 B 62 7366 © 12850 «241101200 63 7570 12554 «= 5044 01200 B 64 7876 © 12407 «= 28.09 (0.0800 Rietveld Refinement using FullProf Caleulation was not run or did net converge. Crystallite Size Estimation using Scherrer Formula Calculation was not run. Integrated Profile Areas Based on calculated profile Profile area Counts Amount ‘Overall fraction profie 75064 400.0% Background radiation 40886 54.47% Diraction peaks 34178 45.53% Peak area belonging to selected phases 113082 17.43% Peak area of phase A (C Ca 03) 18204 24.25% Peak area of phase B (Silicon oxide $-alpha Quartz low) 7529 10.03% Unidentied peak area 24163 32.19% Peak Residuals Peak data Counts Amount Overall peak intensity 397 100.0% Peak intensity belonging to selected phases 240 67.26% Unidentfied peak intensity 17 32.74% Diffraction Pattern Graphicsrel 1000. 200. 700 600 400. 300 200 100. itd ol 1 l ty my hf Experimental pattem: Negro puntos blancos (LORX) Calculated patter (exp. peaks) (Rp=25.2 %) Background [96-210.0190] ¢ Ca 03 ( 74.5%) {96-101-1173] 02 Si Siicon oxide $-alpha Quartz low ( 25.5%) if fil Vn 10.00 20.00 30:00 40.00 50.00) 60.00 70.00 Match! 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