UPPW-4
November 7, 2003
Problem :
Unindexed ICDD entry but said to correspond to a defined zeolite type : SSZ-35 (=STF)
http://www.zeolites.ethz.ch/Zeolites/updates_4th_edition.htm
Can your indexing software propose some probable cell(s) ?
ICDD 51-1595
Kx(AlxSi1-x)O2.H2O
Potassium aluminum silicate hydrate
Radiation CuKalpha : 1.5418 A
Ref: Nakagawa, Y., 5,391,287, U.S. Patent, (1995)
Also called : SSZ-35
2-theta, intensities
8.010 100
9.620 3
12.070 2
12.840 1
13.580 2
15.420 14
15.830 8
16.100 9
18.820 11
19.040 22
19.300 52
19.920 27
20.570 2
21.620 8
22.830 22
23.260 9
24.220 5
24.540 13
24.950 15
25.280 13
25.640 10
25.860 12
26.140 5
26.600 11
27.380 13
Most probable cell(s) according to the Participants :
Program a b c alpha beta gamma V
M(20) F 20 Unindexed Spacegroup
TREOR (NM) 13.961(3) 18.368(6) 7.432(2) 90. 99.39(3) 90. 1880.2
C***
CRYSFIRE (JS) 13.970(8) 18.382(6) 7.440(4) 90. 99.40(11) 90. 1884.9
47
CRYSFIRE (RS) 13.966(7) 18.374(11) 7.438(3) 90. 99.400(4) 90. 1883.0
M1(20) = 43.9, M1(25) = 35.8. C***
CRYSFIRE (AvdL) 13.958 18.366 7.438 90. 99.635 90. 1881.4
47
TOPAS (AC) 13.9498 18.3679 7.4317 90. 80.624 90. 1878.8
GoF = 37.08 C2
AUTOX (VZ) 4 solutions proposed (see the link) :
17.481(4) 7.379(4) 14.727(4) 90. 106.90(2) 90. 1817.7
7.729(2) 18.619(2) 13.171(2) 90. 94.38(2) 90. 1889.8
8.77(3) 7.53(2) 7.63(2) 99.8(3) 94.9(3) 86.4(2) 495.2
5.87(2) 4.77(2) 5.92(2) 93.4(3) 111.0(2) 76.3(2) 149.4
McMaille (ALB) 7.437(3) 18.379(10) 13.964(7) 90. 99.39(3) 90. 1883.3
21 46.9 (0.0081, 53)
or: 13.104(10) 11.524(16) 7.443(5) 84.24(8) 118.79(3) 106.96(6) 941.1
27 60.1 (0.0077, 43)
Results from NM (TREOR), Jan Skakle, Robin Shirley and AvdL (CRYSFIRE),
Alan Coelho TOPAS, Victor Zlokazov (AUTOX) and Armel Le Bail (McMaille).
====================================================================================================
Plots by WinPlotr from McMaille results :
Monoclinic cell:
ZERO LAMBDA A B C ALPHA BETA GAMMA
0.008 1.5418 7.4374 18.3792 13.9644 90.000 99.392 90.000
0.009 0.0000 0.0034 0.0103 0.0067 0.000 0.029 0.000
RECIPROCAL CELL : 0.13628 0.05441 0.07258 90.000 80.608 90.000
VOLUME (A**3) : 1883.260
H K L TH(OBS) TH-ZERO TH(CALC) DIFF.
0 1 1 8.010 8.018 8.020 -0.002
0 2 0 9.620 9.628 9.624 0.004
1 0 0 12.070 12.078 12.061 0.016
0 0 2 12.840 12.848 12.851 -0.003
1 1 -1 13.580 13.588 13.595 -0.007
1 2 0 15.420 15.428 15.453 -0.025
0 3 1 15.830 15.838 15.831 0.007
0 2 2 16.100 16.108 16.080 0.028
1 2 -2 18.820 18.828 18.831 -0.003
1 0 2 19.040 19.048 19.055 -0.008
0 4 0 19.300 19.308 19.317 -0.009
0 1 3 19.920 19.928 19.927 0.000
1 3 1 20.570 20.578 20.584 -0.006
0 2 3 21.620 21.628 21.632 -0.005
1 4 0 22.830 22.838 22.835 0.003
0 4 2 23.260 23.268 23.270 -0.002
0 3 3 24.220 24.228 24.220 0.008
2 1 -1 24.540 24.548 24.551 -0.003
1 1 3 24.950 24.958 24.969 -0.011
1 4 -2 25.280 25.288 25.277 0.011
1 3 -3 25.640 25.648 25.656 -0.008
0 0 4 25.860 25.868 25.867 0.001
2 2 0 26.140 26.148 26.152 -0.005
2 1 1 26.600 26.608 26.589 0.019
2 2 -2 27.380 27.388 27.386 0.001
M(20) = 21.07
F(20) = 46.88 ( 0.0081, 53)
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Triclinic cell close to the above monoclinic C cell (some SSZ-35 materials are triclinic...):
ZERO LAMBDA A B C ALPHA BETA GAMMA
0.009 1.5418 13.1043 11.5237 7.4428 84.243 118.792 106.960
0.012 0.0000 0.0103 0.0164 0.0052 0.077 0.034 0.056
RECIPROCAL CELL : 0.09068 0.09083 0.15349 87.252 61.619 73.791
VOLUME (A**3) : 941.070
H K L TH(OBS) TH-ZERO TH(CALC) DIFF.
1 0 0 8.010 8.019 8.017 0.002
1 -1 0 9.620 9.629 9.638 -0.009
1 0 -1 12.070 12.079 12.054 0.025
1 1 0 12.840 12.849 12.850 -0.001
1 -1 -1 13.580 13.589 13.585 0.004
2 -1 -1 15.420 15.429 15.443 -0.014
2 -1 0 15.830 15.839 15.839 -0.001
0 1 1 16.100 16.109 16.136 -0.027
1 0 1 18.820 18.829 18.827 0.002
2 1 -1 19.040 19.049 19.054 -0.005
2 -2 -1 19.300 19.309 19.297 0.012
2 1 0 19.920 19.929 19.920 0.009
3 -1 -1 20.570 20.579 20.574 0.005
1 1 1 21.620 21.629 21.621 0.007
3 -2 -1 22.830 22.839 22.837 0.002
3 -1 0 23.260 23.269 23.274 -0.005
2 0 -2 24.220 24.229 24.243 -0.014
1 0 -2 24.540 24.549 24.539 0.010
3 1 -1 24.950 24.959 24.960 -0.001
2 -1 1 25.280 25.289 25.289 0.000
M(20) = 27.53
F(20) = 60.08 ( 0.0077, 43)