Match!

Phase Analysis Report

Universidad Autonoma Del Estado de Hidalgo, Centro de Investigaciones en Materiales y Metalurgia

Sample: H2-20min-200?C
Sample Data
File name H2-20min-200?C.xy
Data range 4.789º - 109.732º
Number of points 3234
Step size 0.032
Rietveld refinement converged No
Alpha2 subtracted No
Background subtr. No
Data smoothed Yes
2theta correction -0.22722º
Radiation X-rays
Wavelength 1.789010 Å

Matched Phases
Index Amount (%) Name Formula sum
A 56.3 Potassium Aluminum Silicate Feldspar (K-component)K ( Al Si3 O8 )
B 40.3 Calcium Silicate Hydrate Clinoptilolite Ca3.16 Si36 O72 ( H2 O )21.80
C 3.4 Iron Oxide Fe3 O4
4.6 Unidentified peak area

A: Potassium Aluminum Silicate

Feldspar (K-component) (56.3 %)
Formula sum K ( Al Si3 O8 )
Entry number 01-089-8572
Figure-of-Merit (FoM) 0.644811
Total number of peaks 198
Peaks in range 198
Peaks matched 44
Intensity scale factor 0.20
Space group C2/m
Crystal system monoclinic
Unit cell a= 8.5440 Å b= 12.9980 Å c= 7.1810 Å β= 116.160 º
I/Ic 0.73
Calc. density 2.582 g/cm³
Reference , "", Calculated from ICSD using POWD-12++ 44, 829 (1999)

B: Calcium Silicate Hydrate

Clinoptilolite (40.3 %)
Formula sum Ca3.16 Si36 O72 ( H2 O )21.80
Entry number 01-070-1859
Figure-of-Merit (FoM) 0.793705
Total number of peaks 198
Peaks in range 198
Peaks matched 57
Intensity scale factor 0.22
Space group C2/m
Crystal system monoclinic
Unit cell a= 17.6460 Å b= 17.8980 Å c= 7.3970 Å β= 116.370 º
I/Ic 1.15
Calc. density 2.128 g/cm³
Reference , "", Calculated from ICSD using POWD-12++ 22, 25 (1975)

C: Iron Oxide (3.4 %)

Formula sum Fe3 O4
Entry number 01-076-0955
Figure-of-Merit (FoM) 0.595162
Total number of peaks 198
Peaks in range 198
Peaks matched 33
Intensity scale factor 0.03
Space group Pmca
Crystal system orthorhombic
Unit cell a= 11.8680 Å b= 11.8510 Å c= 16.7520 Å
I/Ic 2.12
Calc. density 1.305 g/cm³
Reference , "", Calculated from ICSD using POWD-12++ 38, 2121 (1997)

Candidates
Name Formula Entry No. FoM
Calcium Silicate Hydrate (Clinoptilolite) Ca3.16 Si36 O72 ( H2 O )21.8001-070-1859 0.7937
Potassium Aluminum Silicate (Feldspar (K-component))K ( Al Si3 O8 ) 01-089-8572 0.6448
Iron Oxide Fe3 O4 01-076-0955 0.5952

Search-Match
Settings
Reference database used PDF-2 Release 2004
Automatic zeropoint adaptation Yes
Minimum figure-of-merit (FoM) 0.40
2theta window for peak corr. 0.38 deg.
Minimum rel. int. for peak corr. 1
Parameter/influence 2theta 0.23
Parameter/influence intensities 0.25
Parameter multiple/single phase(s) 0.26

Selection Criteria
Elements:

Elements that must NOT be

All elements not mentioned above
present:

Criteria for entries added by user

Reference:

Entry number: 01-070-1859;01-089-8572;01-076-0955

Peak List
No. 2theta [º] d [Å] I/I0 FWHM Matched
1 11.44 8.9724 65.32 0.5001 B
 2 15.57 6.6055 95.80 1.8612 A,B
3 19.69 5.2320 73.74 0.9149 B
4 20.17 5.1080 68.48 0.7247 B,C
5 22.22 4.6421 21.79 0.3450 A,B
6 23.06 4.4744 67.86 0.4859 B,C
7 24.46 4.2227 163.17 1.5589 A,B,C
8 25.61 4.0364 441.31 0.8412
9 26.26 3.9373 433.70 0.5639 A,B
10 27.54 3.7576 92.17 0.5843 A,B,C
11 30.37 3.4152 100.17 0.6991 B,C
12 31.24 3.3217 217.39 0.4815 A,B
13 32.44 3.2019 172.07 0.7095 A,B
14 35.07 2.9686 319.06 1.0979 A,B,C
15 37.44 2.7868 65.37 0.6215 A,B,C
16 40.82 2.5650 140.72 0.7141 A,B
17 42.31 2.4784 273.33 2.0499 A,B,C
18 43.97 2.3895 58.13 1.4531 A,B
19 48.84 2.1638 40.08 0.9089 A,B
20 50.10 2.1125 83.08 1.2335 A,B
21 53.89 1.9741 103.34 3.6699 A,B,C
22 54.74 1.9455 96.87 2.4328 A,B,C
23 60.20 1.7837 169.39 3.4364 B,C
24 64.22 1.6828 38.03 0.8440
25 66.88 1.6231 35.11 0.7000 A
26 73.70 1.4915 118.66 1.4729 A,C
27 77.79 1.4246 96.53 2.5526 A
28 87.43 1.2943 23.38 1.2984 A,C
29 89.38 1.2719 42.76 0.7000 A,C
30 91.10 1.2530 16.97 0.7000 A,C

Rietveld Refinement using FullProf

Calculation was not run or did not converge.

Integrated Profile Areas

Based on calculated profile

Profile area Counts Amount

Overall diffraction profile 905634 100.00%
Background radiation 738492 81.54%
Diffraction peaks 167142 18.46%
Peak area belonging to selected phases 191999 21.20%
Peak area of phase A (Potassium Aluminum Silicate Feldspar (K-component)) 107778 11.90%
Peak area of phase B (Calcium Silicate Hydrate Clinoptilolite) 71427 7.89%
Peak area of phase C (Iron Oxide) 12794 1.41%
Unidentified peak area 41904 4.63%

Peak Residuals
Peak data Counts Amount
Overall peak intensity 4896 100.00%
Peak intensity belonging to selected phases -1 -0.05%
Unidentified peak intensity 4898 100.05%

Diffraction Pattern Graphics

PDF-2 Database C opyright International C entre for Diffraction Data (IC DD)
Match! C opyright © 2003-2015 C RYSTAL IMPAC T, Bonn, Germany