Match!

Phase Analysis Report

Sample: Acidic Exposure_H2SO4_TM 001

Sample Data
File name 17Jul21_H2SO4_TM 001_DLL 018.UXD
File path C:/Users/india/Desktop/Match Data/H2SO4
Data collected Nov 18, 2021 02:11:08
Data range 5.000º - 60.274º
Original data range 5.000º - 80.001º
Number of points 2859
Orig. number of points 3879
Step size 0.019
Rietveld refinement converged No
Alpha2 subtracted No
Background subtr. No
Data smoothed No
Radiation X-rays
Wavelength 1.541874 Å

Matched Phases
Index Amount (%) Name Formula sum
A 30.1 Silicon oxide $-alpha Quartz low O2 Si
B 24.4 Portlandite Ca H2 O2
C 21.1 alpha1L dicalcium silicate Ca2 O4 Si
D 18.0 Clinotobermorite Ca5 H10 O22 Si6
E 5.1 Ettringite Al2 Ca6 H66 O49.68 S3
F 1.3 Upalite Al H15 O23 P2 U3
12.6 Unidentified peak area
Amounts calculated by RIR (Reference Intensity Ratio) method

Elemental composition of sample (identified crystalline phases only)

Element Amount (weight %)

O 46.76%
Ca 28.92%
Si 21.67%
H 1.20%
U 0.79%
S 0.39%
Al 0.25%
P 0.07%
LE (sum) 47.97%

Matching entry details

A: Silicon oxide $-alpha Quartz

low (30.1 %)*
Formula sum O2 Si
Entry number 96-101-1173
Figure-of-Merit (FoM) 0.741279*
Total number of peaks 140
Peaks in range 140
Peaks matched 12
Intensity scale factor 0.74*
Space group P 31 2 1
Crystal system trigonal (hexagonal axes)
Unit cell a= 4.9130 Å c= 5.4050 Å
I/Ic 2.94
Meas. density 2.660 g/cm³
Calc. density 2.649 g/cm³
Reference Brill R, Hermann C, Peters C, "Studien ueber chemische Bindung mittels Fourieranalyse III. Die Bindungim
Quarz", Naturwissenschaften 27, 676-677 (1939)

B: Portlandite (24.4 %)*

Formula sum Ca H2 O2
Entry number 96-900-0114
Figure-of-Merit (FoM) 0.757529*
Total number of peaks 86
Peaks in range 86
Peaks matched 10
Intensity scale factor 0.70*
Space group P -3 m 1
Crystal system trigonal (hexagonal axes)
Unit cell a= 3.5925 Å c= 4.9050 Å
I/Ic 3.48
Calc. density 2.244 g/cm³
Reference Henderson D. M., Gutowsky H. S., "A nuclear magnetic resonance determination of the hydrogen positions
inCa(OH)2 T = 25 C", American Mineralogist 47, 1231-1251 (1962)

C: alpha1L dicalcium
silicate (21.1 %)*
Formula sum Ca2 O4 Si
Entry number 96-154-6027
Figure-of-Merit (FoM) 0.587224*
Total number of peaks 998
Peaks in range 998
Peaks matched 81
Intensity scale factor 0.18*
Space group P n a 21
Crystal system orthorhombic
Unit cell a= 20.5266 Å b= 9.4963 Å c= 5.5897 Å
I/Ic 1.03
Calc. density 3.149 g/cm³
Reference Mumme W.G., Cranswick L., Chakoumakos B., "Rietveld crystal structure refinement from high temperature
neutronpowder diffraction data for the polymorphs of dicalcium silicate", Neues Jahrbuch fuer Mineralogie.
Abhandlungen (Band-Nr) (1950-) 170, 171-188 (1996)

D: Clinotobermorite (18.0 %)*

Formula sum Ca5 H10 O22 Si6
Entry number 96-900-5447
Figure-of-Merit (FoM) 0.599303*
Total number of peaks 594
Peaks in range 594
Peaks matched 127
Intensity scale factor 0.15*
Space group C1c1
Crystal system monoclinic
Unit cell a= 11.2760 Å b= 7.3430 Å c= 22.6420 Å β= 97.280 º
I/Ic 1.03
Calc. density 2.611 g/cm³
Reference Merlino S., Bonaccorsi E., Armbruster T., "The real structure of clinotobermorite and tobermorite 9 A:OD
character, polytypes, and structural relationshipsSample: MDO1 data collected at Pisa", European Journal of
Mineralogy 12, 411-429 (2000)

E: Ettringite (5.1 %)*

Formula sum Al2 Ca6 H66 O49.68 S3
Entry number 96-901-1104
Figure-of-Merit (FoM) 0.628169*
Total number of peaks 556
Peaks in range 556
Peaks matched 76
Intensity scale factor 0.06*
Space group P31c
Crystal system trigonal (hexagonal axes)
Unit cell a= 11.2600 Å c= 21.4800 Å
I/Ic 1.53
Calc. density 1.763 g/cm³
Reference Moore A. E., Taylor H. F. W., "Crystal structure of ettringiteLocality: Scawt Hill, Northern Ireland", Acta
Crystallographica, Section B 26, 386-393 (1970)

F: Upalite (1.3 %)*

Formula sum Al H15 O23 P2 U3
Entry number 96-900-9715
Figure-of-Merit (FoM) 0.613883*
Total number of peaks 998
Peaks in range 998
Peaks matched 250
Intensity scale factor 0.13*
Space group P 1 21/a 1
Crystal system monoclinic
Unit cell a= 13.7040 Å b= 16.8200 Å c= 9.3320 Å β= 111.500 º
I/Ic 12.20
Calc. density 3.937 g/cm³
Reference Piret P., Declercq J.-P., "Structure cristalline de l'upalite Al[(UO2)3O(OH)(PO4)2]*7H2O.Un exemple de macle
mimetiqueLocality: Kobokobo, Kivu, Democratic Republic of the Congo", Bulletin de Mineralogie 106, 383-389
(1983)
(*)
2theta values have been shifted internally for the calculation of the amounts, the intensity scaling factors as well as the figure-of-merit (FoM), due to
the active search-match option 'Automatic zero point adaption'.

Candidates
Name Formula Entry No. FoM
Ca(OH)2 Ca H2 O2 96-702-0139 0.6199
Nitrogen N2 96-901-1346 0.6132
Calcium hydroxide (Portlandite) Ca H2 O2 96-100-8782 0.6131
Portlandite Ca H2 O2 96-900-0114 0.6111
Calcium hydroxide (Portlandite) Ca H2 O2 96-100-1789 0.6090
Calcium hydroxide (Portlandite) Ca H2 O2 96-100-1770 0.6089
Calcium hydroxide (Portlandite) Ca H2 O2 96-100-1769 0.6078
Calcium hydroxide (Portlandite) Ca H2 O2 96-100-1788 0.6078
H Rb 96-900-8710 0.6078
Portlandite (deuterated) Ca D2 O2 96-901-0900 0.6075
Poly[bis(\m-pentafluorobenzenethiolato)lead(II)]C12 F10 Pb S2 96-220-9191 0.6068
Ca (O H)2 Ca H2 O2 96-152-9753 0.6046
D Rb 96-410-6786 0.6039
Lithium Manganese Oxide (1/2/4) Li Mn2 O4 96-151-4046 0.6036
Diammonium silicon tetraphosphate H8 N2 O13 P4 Si 96-100-7009 0.6034
N2 O13 P4 Si 96-901-6169 0.6034
Uranospathite Al0.86 O33 P2 U2 96-900-4924 0.6032
C2.13 Cr0.8 N0.53 O4.53 U0.53 96-210-8066 0.6029
UCR-8ZnIn-DBA C208 H520 In48 N26 S97 Zn12 96-411-3752 0.6024
Rubidium bismuth fluoride (.45/.55/2.10) Bi0.55 F2.1 Rb0.45 96-100-8627 0.6016
Rubidium bismuth fluoride (.48/.52/2.04) Bi0.52 F2.04 Rb0.48 96-100-8626 0.6013
Rubidium bismuth fluoride (.5/.5/2) Bi0.5 F2 Rb0.5 96-100-8625 0.6010
Rubidium bismuth fluoride (.4/.6/2.2) Bi0.6 F2.2 Rb0.4 96-100-8628 0.6010
Ba0.818 Lu0.182 F2.182 Ba0.818 F2.182 Lu0.182 96-152-8534 0.6009
UCR-8CoInS-DBA Co12 In48 S97 96-411-3754 0.6009
Portlandite Ca H2 O2 96-900-9099 0.6001
Portlandite Ca H2 O2 96-900-6833 0.5995
Calcium hydroxide (Portlandite) Ca H2 O2 96-100-8781 0.5965
Portlandite (deuterated) Ca D2 O2 96-901-0901 0.5961
Silicon oxide $-alpha (Quartz low) O2 Si 96-101-1173 0.5830
Silicon oxide $-alpha (Quartz low) O2 Si 96-101-1098 0.5825
Silicon oxide (Quartz) O2 Si 96-500-0036 0.5813
Portlandite Ca H2 O2 96-900-0113 0.5805
Silicon oxide (Quartz low) O2 Si 96-101-1160 0.5801
Silicon oxide - $-alpha (Quartz low) O2 Si 96-101-1177 0.5731
Betpakdalite As2 Ca2 Fe3 H73 Mg Mo8 O60 96-900-4517 0.5705
Betpakdalite-CaMg As2 Ca1.928 Fe3 H48.352 Mg Mo8 Na0.072 O61.176 96-901-4543 0.5636
Silicalite-1 O192 Si96 96-154-0680 0.5563
Perlialite Al12 H44.92 K8 O94.46 Si24 Tl3.78 96-901-5491 0.5546
Wadalite Al3.688 Ca6 Cl2.847 Fe0.807 Mg0.339 O16 Si2.09 Ti0.07696-901-1735 0.5522
Fayalite Fe1.1 Mg0.75 Mn0.15 O4 Si 96-901-5274 0.5517
Perlialite Al12 H46.48 K7.447 O95.24 Si24 Tl3.813 96-901-5352 0.5507
Perlialite Al12 H37.324 K8 O94.46 Si24 Tl3.78 96-900-5045 0.5500
Betpakdalite As2 Ca2 Fe3 H53.776 K0.602 Mo8 O53.074 96-900-9319 0.5462
Betpakdalite-CaCa As2 Ca2 Fe3 H32.148 K0.602 Mo8 O53.074 96-901-4792 0.5462
Slicalite-1 O48 Si24 96-154-0677 0.5447
Cryptohalite F6 H8 N2 Si 96-900-9880 0.5443
Rauenthalite As2 Ca3 H20 O18 96-901-1241 0.5420
Perlialite Al12 H37.408 K7.447 O95.24 Si24 Tl3.813 96-900-5046 0.5408
TPA-Silicalite-1 C12 H29 N O49 Si24 96-150-5105 0.5372
Tobermorite Ca2.25 H7 O11 Si3 96-900-5501 0.5242
Fayalite Fe2 O4 Si 96-900-0555 0.5232
and 319 others...

Search-Match
Settings
Reference database used COD-Inorg 2021.06.14
Automatic zeropoint adaptation Yes
Downgrade entries with low scaling factorsYes
Minimum figure-of-merit (FoM) 0.60
2theta window for peak corr. 0.30 deg.
Minimum rel. int. for peak corr. 0
Parameter/influence 2theta 0.50
Parameter/influence intensities 0.50
Parameter multiple/single phase(s) 0.50

Criteria for entries added by user

Reference:

Entry number: 96-100-1769;96-100-1770;96-100-1788;96-100-1789;96-100-8781;96-100-8782;96-900-0113;96-900-

0114;96-900-6833;96-900-6834;96-900-6835;96-900-6836;96-900-6837;96-900-6838;96-900-9099;96-901-
0900;96-901-0901;96-901-0902;96-901-0903;96-901-0904;96-901-0905;96-901-0906;96-901-0907;96-901-
0908;96-100-1819;96-101-0922;96-101-0939;96-101-0955;96-101-1098;96-101-1160;96-101-1173;96-101-
1177;96-101-1201;96-110-0017;96-110-0018;96-110-0020;96-110-1034;96-110-1035;96-210-8247;96-210-
8248;96-210-8249;96-210-8250;96-210-8251;96-210-8252;96-224-1525;96-224-1526;96-500-0036;96-710-
5576;96-154-6026;96-154-6027;96-154-6028;96-154-6029;96-210-3317;96-901-1104;96-901-1577;96-901-
2923;96-901-5085;96-100-0047;96-900-2245;96-900-5445;96-900-5446;96-900-5447;96-901-4332;96-900-
2246;96-900-2247;96-900-5448;96-900-5498;96-900-5499;96-900-5500;96-900-5501;96-100-0029;96-100-
0065;96-100-8746;96-101-0945;96-101-0993;96-101-1020;96-101-1140;96-101-1145;96-101-1183;96-101-
1186;96-101-1367;96-150-5105;96-154-0677;96-154-0680;96-154-0705;96-154-0706;96-154-4880;96-154-
 8860;96-200-9594;96-200-9595;96-220-6574;96-223-3315;96-223-8283;96-412-1996;96-412-1997;96-412-
1998;96-500-0213;96-591-0206;96-722-2983;96-810-0405;96-900-0003;96-900-0131;96-900-0133;96-900-
0149;96-900-0169;96-900-0170;96-900-0396;96-900-0470;96-900-0471;96-900-0472;96-900-0473;96-900-
0555;96-900-0556;96-900-0557;96-900-0558;96-900-0559;96-900-0560;96-900-0561;96-900-0562;96-900-
0563;96-900-0630;96-900-0654;96-900-0740;96-900-0953;96-900-0954;96-900-1557;96-900-1579;96-900-
1580;96-900-1581;96-900-1582;96-900-2248;96-900-2265;96-900-2377;96-900-2501;96-900-2539;96-900-
2540;96-900-2541;96-900-3099;96-900-3309;96-900-3310;96-900-3311;96-900-3312;96-900-3313;96-900-
3314;96-900-3315;96-900-3319;96-900-3320;96-900-3321;96-900-3322;96-900-3323;96-900-3324;96-900-
3325;96-900-3326;96-900-3327;96-900-3328;96-900-3329;96-900-3330;96-900-3331;96-900-3332;96-900-
4110;96-900-4167;96-900-4168;96-900-4169;96-900-4231;96-900-4438;96-900-4439;96-900-4440;96-900-
4441;96-900-4517;96-900-4529;96-900-4543;96-900-4612;96-900-4613;96-900-4803;96-900-4804;96-900-
4805;96-900-4806;96-900-4807;96-900-4808;96-900-4809;96-900-4810;96-900-4811;96-900-4812;96-900-
4813;96-900-4814;96-900-4815;96-900-4816;96-900-4817;96-900-4818;96-900-4819;96-900-4820;96-900-
4821;96-900-4822;96-900-4823;96-900-4824;96-900-4964;96-900-5036;96-900-5045;96-900-5046;96-900-
5051;96-900-5052;96-900-5053;96-900-5054;96-900-5157;96-900-5158;96-900-5191;96-900-5405;96-900-
5453;96-900-5625;96-900-5742;96-900-6272;96-900-6274;96-900-6370;96-900-6371;96-900-6372;96-900-
6373;96-900-6374;96-900-6375;96-900-6376;96-900-6377;96-900-6378;96-900-6379;96-900-6380;96-900-
6381;96-900-6382;96-900-6383;96-900-6384;96-900-6385;96-900-6386;96-900-6387;96-900-6388;96-900-
6389;96-900-6831;96-900-6832;96-900-7047;96-900-7452;96-900-7496;96-900-7640;96-900-7993;96-900-
8049;96-900-8111;96-900-8225;96-900-8226;96-900-8227;96-900-8228;96-900-8229;96-900-8230;96-900-
8231;96-900-8232;96-900-8233;96-900-8234;96-900-8235;96-900-8242;96-900-8283;96-900-8305;96-900-
8679;96-900-8696;96-900-8896;96-900-9319;96-900-9385;96-900-9431;96-900-9467;96-900-9544;96-900-
9568;96-900-9613;96-900-9615;96-900-9686;96-900-9687;96-900-9688;96-900-9715;96-900-9789;96-900-
9844;96-900-9880;96-900-9955;96-901-0576;96-901-1149;96-901-1241;96-901-1360;96-901-1361;96-901-
1375;96-901-1390;96-901-1479;96-901-1555;96-901-1589;96-901-1590;96-901-1591;96-901-1592;96-901-
1593;96-901-1594;96-901-1735;96-901-1788;96-901-1806;96-901-1912;96-901-2099;96-901-2100;96-901-
2537;96-901-3073;96-901-3308;96-901-3321;96-901-3342;96-901-3343;96-901-3344;96-901-3345;96-901-
3346;96-901-3347;96-901-3348;96-901-3349;96-901-3350;96-901-3351;96-901-3352;96-901-3427;96-901-
3428;96-901-4260;96-901-4280;96-901-4437;96-901-4487;96-901-4491;96-901-4543;96-901-4792;96-901-
4821;96-901-4843;96-901-4883;96-901-4946;96-901-5038;96-901-5077;96-901-5088;96-901-5274;96-901-
5310;96-901-5352;96-901-5393;96-901-5439;96-901-5491;96-901-5597;96-901-5641;96-901-5792;96-901-
5799;96-901-5800;96-901-5922;96-901-5959;96-901-6098;96-901-6126;96-901-6213;96-901-6226;96-901-
6236;96-901-6250;96-901-6290;96-901-6366;96-901-6395;96-901-6401;96-901-6404;96-901-6697

Peak List
No. 2theta [º] d [Å] I/I0 (peak height) Counts (peak area) FWHM Matched
1 6.12 14.4379 138.19 23.22 0.1160
2 9.10 9.7181 224.55 37.73 0.1160 E
3 9.31 9.4966 109.15 12.23 0.0774
4 11.67 7.5817 147.98 33.15 0.1547 F
5 12.91 6.8574 173.32 19.41 0.0774 C,F
6 15.79 5.6120 105.82 23.71 0.1547 C,D,E
7 18.05 4.9134 796.59 178.45 0.1547 B,C,D,E,F
8 20.86 4.2588 729.04 40.83 0.0387 A,C,D,F
9 22.00 4.0404 92.51 15.54 0.1160 D,E,F
10 22.95 3.8756 97.95 10.97 0.0774 C,E,F
11 23.64 3.7631 325.91 36.50 0.0774 C,D,F
12 24.38 3.6513 111.65 25.01 0.1547 D,E,F
13 25.64 3.4750 210.93 23.63 0.0774 C,D,E,F
14 26.64 3.3461 1000.00 168.01 0.1160 A,D,E,F
15 27.47 3.2466 361.79 20.26 0.0387 C,D,E,F
16 27.98 3.1894 299.76 50.36 0.1160 C,D,E,F
17 28.69 3.1115 198.30 55.53 0.1934 B,C,D,E,F
18 29.76 3.0026 347.21 136.11 0.2708 C,D,E,F
19 30.76 2.9067 126.22 28.28 0.1547 C,D,E,F
20 32.13 2.7856 183.71 113.17 0.4255 C,D,E,F
21 32.56 2.7501 134.97 45.35 0.2321 C,D,F
22 34.09 2.6303 758.57 169.93 0.1547 B,D,E,F
23 35.04 2.5613 82.29 69.13 0.5802 C,E,F
24 35.60 2.5222 273.69 30.65 0.0774 C,D,E,F
25 39.46 2.2834 486.24 27.23 0.0387 A,C,D,E,F
26 42.44 2.1298 102.05 11.43 0.0774 A,C,D,E,F
27 47.12 1.9286 224.95 50.39 0.1547 B,C,D,E,F
28 50.14 1.8194 175.48 29.48 0.1160 A,C,D,E,F
29 50.78 1.7981 192.76 32.39 0.1160 A,B,C,D,E,F

Integrated Profile Areas

Based on calculated profile

Profile area Counts Amount

Overall diffraction profile 738324 100.00%
Background radiation 572701 77.57%
Diffraction peaks 165622 22.43%
Peak area belonging to selected phases 72480 9.82%
Peak area of phase A (Silicon oxide $-alpha Quartz low) 14829 2.01%
Peak area of phase B (Portlandite) 22084 2.99%
Peak area of phase C (alpha1L dicalcium silicate) 12975 1.76%
Peak area of phase D (Clinotobermorite) 12019 1.63%
Peak area of phase E (Ettringite) 4394 0.60%
Peak area of phase F (Upalite) 6178 0.84%
Unidentified peak area 93143 12.62%

Peak Residuals
Peak data Counts Amount
Overall peak intensity 1518 100.00%
Peak intensity belonging to selected phases 1456 95.92%
Unidentified peak intensity 62 4.08%

Diffraction Pattern Graphics

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