Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
KREMERSITE
1, syn, g-kremersite
[NH(4)](2)Fe'''Cl(5).H(2)O
Orthorhombic P nma Z = 4
Pnma
7 .6 .1908
Ref.Str.:
Figgis B.N., Raston C.L., Sharma R.P., White A.H. (1978)
* Austral. J. Chem., 31, 2717-2720
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 13.706 alpha = 90.0
b = 9.924 beta = 90.0
c = 7.024 gamma = 90.0
Unit cell volume (cub. angs.) = 955.39
Molar volume ( cub.cm/mol.) = 143.87
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1413 0.0003 0.6598 0.0 NH(4) = 1.00
2 0.1957 0.0026 0.6203 0.0 H = 1.00
3 0.1554 0.9989 0.8025 0.0 H = 1.00
4 0.1105 0.0801 0.6256 0.0 H = 1.00
5 0.1062 0.9399 0.6802 0.0 H = 1.00
6 0.1163 0.25 0.1896 0.0 Fe = 1.00
7 0.1047 0.0106 0.1761 0.0 Cl = 1.00
8 0.006 0.25 0.4531 0.0 Cl = 1.00
9 0.2478 0.25 0.3982 0.0 Cl = 1.00
10 0.2232 0.25 0.928 0.0 Cl = 1.00
11 0.9966 0.25 0.0006 0.0 H(2)O = 1.00
12 0.9744 0.1704 0.9529 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1413 0.0003 0.6598
2 2 0.1957 0.0026 0.6203
3 3 0.1554 0.9989 0.8025
4 4 0.1105 0.0801 0.6256
5 5 0.1062 0.9399 0.6802
6 6 0.1163 0.25 0.1896
7 7 0.1047 0.0106 0.1761
8 8 0.006 0.25 0.4531
9 9 0.2478 0.25 0.3982
10 10 0.2232 0.25 0.928
11 11 0.9966 0.25 0.0006
12 12 0.9744 0.1704 0.9529
13 1 0.3587 0.9997 0.1598
14 2 0.3043 0.9974 0.1203
15 3 0.3446 0.0011 0.3025
16 4 0.3895 0.9199 0.1256
17 5 0.3938 0.0601 0.1802
18 6 0.3837 0.75 0.6896
19 7 0.3953 0.9894 0.6761
20 8 0.494 0.75 0.9531
21 9 0.2522 0.75 0.8982
22 10 0.2768 0.75 0.428
23 11 0.5034 0.75 0.5006
24 12 0.5256 0.8296 0.4529
25 1 0.3587 0.5003 0.1598
26 2 0.3043 0.5026 0.1203
27 3 0.3446 0.4989 0.3025
28 4 0.3895 0.5801 0.1256
29 5 0.3938 0.4399 0.1802
30 7 0.3953 0.5106 0.6761
31 12 0.5256 0.6704 0.4529
32 1 0.1413 0.4997 0.6598
33 2 0.1957 0.4974 0.6203
34 3 0.1554 0.5011 0.8025
35 4 0.1105 0.4199 0.6256
36 5 0.1062 0.5601 0.6802
37 7 0.1047 0.4894 0.1761
38 12 0.9744 0.3296 0.9529
39 1 0.6413 0.0003 0.8402
40 2 0.6957 0.0026 0.8797
41 3 0.6554 0.9989 0.6975
42 4 0.6105 0.0801 0.8744
43 5 0.6062 0.9399 0.8198
44 6 0.6163 0.25 0.3104
45 7 0.6047 0.0106 0.3239
46 8 0.506 0.25 0.0469
47 9 0.7478 0.25 0.1018
48 10 0.7232 0.25 0.572
49 11 0.4966 0.25 0.4994
50 12 0.4744 0.1704 0.5471
51 1 0.8587 0.9997 0.3402
52 2 0.8043 0.9974 0.3797
53 3 0.8446 0.0011 0.1975
54 4 0.8895 0.9199 0.3744
55 5 0.8938 0.0601 0.3198
56 6 0.8837 0.75 0.8104
57 7 0.8953 0.9894 0.8239
58 8 0.994 0.75 0.5469
59 9 0.7522 0.75 0.6018
60 10 0.7768 0.75 0.072
61 11 0.0034 0.75 0.9994
62 12 0.0256 0.8296 0.0471
63 1 0.8587 0.5003 0.3402
64 2 0.8043 0.5026 0.3797
65 3 0.8446 0.4989 0.1975
66 4 0.8895 0.5801 0.3744
67 5 0.8938 0.4399 0.3198
68 7 0.8953 0.5106 0.8239
69 12 0.0256 0.6704 0.0471
70 1 0.6413 0.4997 0.8402
71 2 0.6957 0.4974 0.8797
72 3 0.6554 0.5011 0.6975
73 4 0.6105 0.4199 0.8744
74 5 0.6062 0.5601 0.8198
75 7 0.6047 0.4894 0.3239
76 12 0.4744 0.3296 0.5471
X-ray density (g/cm cub.) = 2.07
MU (1/cm) = 224.014 Mass attenuation coefficient (cm**2/g) = 108.422
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 NH(4) 3.732 14
0.7959 2
1.0209 3
0.929 4
0.7818 5
3.6624 7
3.4358 7
3.419 8
3.413 9
3.3088 10
3.4843 7
3.3591 9
3.5032 10
3.5654 7
3.2974 8
2 H 3.804 12
1.3944 3
1.3988 4
1.4384 5
3.3609 7
3.7643 8
2.9953 9
3.2925 10
3.0246 3
2.7662 7
3.2701 9
3.057 10
3.7669 8
3 H 3.804 12
1.3944 2
1.6037 4
1.2392 5
2.717 7
2.8016 10
3.5893 11
3.0246 2
3.4066 7
2.8832 9
3.5699 7
3.7704 8
3.5149 11
4 H 3.804 12
1.3988 2
1.6037 3
1.4444 5
3.2327 7
2.5227 8
2.9894 9
3.1207 10
3.4954 11
3.3722 4
3.6708 5
3.3843 7
3.6858 8
5 H 3.804 13
1.4384 2
1.2392 3
1.4444 4
3.5533 7
3.6097 7
3.7286 8
3.1463 9
3.4871 10
3.7691 5
3.6708 4
3.1014 7
2.606 8
3.2502 11
6 Fe 3.132 6
2.3828 7
2.3901 8
2.323 9
2.3498 10
2.1104 11
2.3828 7
7 Cl 4.344 23
3.3609 2
4.0989 2
2.717 3
3.2327 4
3.9285 4
3.6097 5
3.5533 5
3.3559 8
3.453 9
3.3637 10
3.0594 11
2.7662 2
3.4066 3
4.0211 4
3.9923 5
3.8188 9
3.9222 10
3.5699 3
3.3843 4
3.1014 5
3.7958 7
3.9718 8
3.1873 11
8 Cl 4.344 25
3.7643 2
4.0531 3
2.5227 4
3.7286 5
3.3559 7
3.3373 9
3.8478 11
3.1809 11
3.7643 2
4.0531 3
2.5227 4
3.7286 5
3.3559 7
4.3135 9
3.965 10
3.7669 2
3.7704 3
3.6858 4
2.606 5
3.9718 7
3.7669 2
3.7704 3
3.6858 4
2.606 5
3.9718 7
9 Cl 4.344 25
2.9953 2
3.9848 3
2.9894 4
4.1427 5
3.453 7
3.3373 8
3.7366 10
3.3199 10
3.2701 2
2.8832 3
4.2625 4
3.1463 5
3.8188 7
3.2701 2
2.8832 3
4.2625 4
3.1463 5
3.8188 7
2.9953 2
3.9848 3
2.9894 4
4.1427 5
3.453 7
4.3135 8
3.4831 11
10 Cl 4.344 24
3.2925 2
2.8016 3
3.1207 4
3.882 5
3.3637 7
3.3199 9
3.7366 9
3.1468 11
3.057 2
3.9738 3
4.2256 4
3.4871 5
3.9222 7
3.057 2
3.9738 3
4.2256 4
3.4871 5
3.9222 7
3.2925 2
2.8016 3
3.1207 4
3.882 5
3.3637 7
3.965 8
11 H(2)O 3.972 16
3.5893 3
3.4954 4
3.0594 7
3.1809 8
3.8478 8
3.1468 10
3.5893 3
3.4954 4
3.0594 7
3.4831 9
3.5149 3
3.2502 5
3.1873 7
3.5149 3
3.2502 5
3.1873 7
12 H 2.172 1
0.9104 11
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 2 0 0 7.5 14.999 0.073 114.45 2 3.7 0.3
2 1 0 1 8.227 16.454 0.08 94.74 4 32.7 44.3
3 0 1 1 8.976 17.951 0.087 79.24 4 123.4 528.7
4 2 1 0 9.127 18.253 0.089 76.56 4 128.5 554.3
5 1 1 1 9.736 19.472 0.095 67.01 8 26.3 40.7
6 0 2 0 10.385 20.77 0.101 58.64 2 117.5 177.5
7 2 0 1 10.507 21.014 0.102 57.24 4 126.1 398.7
8 2 1 1 11.736 23.473 0.114 45.45 8 16.1 10.3
9 2 2 0 12.859 25.718 0.124 37.52 4 27.8 12.8
10 1 2 1 13.306 26.612 0.129 34.91 8 12.3 4.6
11 3 0 1 13.506 27.013 0.131 33.82 4 57.4 48.9
12 3 1 1 14.498 28.995 0.14 29.09 8 19.7 9.9
13 0 0 2 14.755 29.51 0.142 28.02 2 29.8 5.5
14 2 2 1 14.857 29.714 0.143 27.61 8 31.0 23.3
15 4 0 0 15.132 30.264 0.146 26.54 2 52.6 16.1
16 1 0 2 15.243 30.486 0.147 26.13 4 37.9 16.5
17 4 1 0 16.031 32.063 0.154 23.44 4 11.4 1.3
18 1 1 2 16.137 32.274 0.155 23.11 8 9.7 1.9
19 2 0 2 16.63 33.259 0.16 21.65 4 8.6 0.7
20 4 0 1 16.885 33.769 0.162 20.95 4 96.6 85.7
21 3 2 1 17.159 34.318 0.165 20.23 8 66.7 78.8
22 0 3 1 17.39 34.781 0.167 19.64 4 83.4 59.8
23 2 1 2 17.46 34.92 0.168 19.47 8 51.9 46.0
24 2 3 0 17.472 34.945 0.168 19.44 4 84.7 61.1
25 4 1 1 17.705 35.409 0.17 18.89 8 54.7 49.6
26 1 3 1 17.814 35.627 0.171 18.64 8 18.5 5.6
27 0 2 2 18.181 36.363 0.174 17.82 4 138.4 149.6
28 4 2 0 18.496 36.991 0.177 17.16 4 217.9 357.0
29 1 2 2 18.589 37.178 0.178 16.97 8 132.9 262.7
30 3 0 2 18.738 37.476 0.18 16.68 4 223.0 363.4
31 2 3 1 19.034 38.069 0.182 16.11 8 8.7 1.1
32 3 1 2 19.49 38.98 0.187 15.29 8 44.1 26.1
33 2 2 2 19.769 39.537 0.189 14.81 8 27.6 9.9
34 4 2 1 19.989 39.978 0.191 14.45 8 28.5 10.3
35 5 0 1 20.504 41.008 0.196 13.66 4 51.7 16.0
36 3 3 1 20.934 41.868 0.2 13.04 8 11.5 1.5
37 0 4 0 21.132 42.265 0.202 12.77 2 379.7 403.2
38 5 1 1 21.203 42.407 0.202 12.67 8 37.8 15.8
39 4 0 2 21.389 42.779 0.204 12.42 4 226.0 278.0
40 3 2 2 21.615 43.229 0.206 12.14 8 34.5 12.6
41 4 1 2 22.066 44.132 0.21 11.58 8 30.5 9.5
42 4 3 0 22.076 44.152 0.21 11.57 4 18.3 1.7
43 1 3 2 22.157 44.314 0.211 11.48 8 5.3 0.3
44 2 4 0 22.546 45.092 0.214 11.04 4 5.1 0.1
45 1 0 3 22.803 45.606 0.217 10.76 4 101.8 48.8
46 1 4 1 22.823 45.646 0.217 10.74 8 24.1 5.5
47 6 0 0 23.052 46.104 0.219 10.5 2 69.7 11.2
48 0 1 3 23.111 46.223 0.219 10.43 4 4.3 0.1
49 2 3 2 23.186 46.372 0.22 10.36 8 36.0 11.8
50 5 2 1 23.2 46.399 0.22 10.35 8 17.9 2.9
51 4 3 1 23.38 46.76 0.222 10.17 8 31.0 8.6
52 1 1 3 23.447 46.895 0.222 10.1 8 27.2 6.5
53 6 1 0 23.691 47.382 0.225 9.87 4 31.1 4.2
54 2 0 3 23.81 47.621 0.226 9.75 4 63.1 17.0
55 2 4 1 23.83 47.659 0.226 9.74 8 109.2 101.8
56 4 2 2 24.005 48.01 0.227 9.57 8 84.2 59.5
57 6 0 1 24.315 48.63 0.23 9.3 4 108.2 47.7
58 2 1 3 24.434 48.869 0.231 9.2 8 27.2 6.0
59 5 0 2 24.452 48.904 0.231 9.18 4 133.4 71.6
60 3 3 2 24.828 49.655 0.235 8.87 8 29.4 6.7
61 6 1 1 24.929 49.859 0.236 8.79 8 30.3 7.1
62 5 1 2 25.064 50.128 0.237 8.68 8 104.1 82.4
63 1 2 3 25.305 50.61 0.239 8.49 8 10.1 0.8
64 3 0 3 25.422 50.843 0.24 8.4 4 32.9 4.0
65 3 4 1 25.44 50.88 0.24 8.39 8 55.6 22.7
66 6 2 0 25.535 51.07 0.241 8.32 4 11.8 0.5
67 3 1 3 26.017 52.034 0.245 7.97 8 87.8 53.9
68 0 4 2 26.194 52.388 0.247 7.85 4 26.3 2.4
69 2 2 3 26.24 52.479 0.247 7.82 8 21.5 3.2
70 5 3 1 26.263 52.526 0.247 7.8 8 31.5 6.8
71 4 4 0 26.43 52.86 0.249 7.69 4 36.3 4.4
72 1 4 2 26.501 53.001 0.249 7.64 8 21.4 3.1
73 6 2 1 26.71 53.421 0.251 7.51 8 43.7 12.6
74 5 2 2 26.839 53.677 0.252 7.43 8 55.1 19.8
75 4 3 2 27.001 54.002 0.254 7.33 8 20.9 2.8
76 2 4 2 27.407 54.813 0.257 7.08 8 1.4 0.0
77 4 0 3 27.561 55.123 0.259 6.99 4 18.2 1.0
78 4 4 1 27.579 55.157 0.259 6.98 8 75.9 35.2
79 3 2 3 27.748 55.497 0.26 6.89 8 21.4 2.8
80 6 0 2 27.847 55.693 0.261 6.83 4 71.2 15.2
81 0 3 3 27.907 55.814 0.262 6.8 4 6.6 0.1
82 0 5 1 27.924 55.848 0.262 6.79 4 111.7 37.1
83 2 5 0 27.981 55.962 0.262 6.76 4 114.8 39.0
84 4 1 3 28.125 56.25 0.264 6.68 8 68.7 27.6
85 1 3 3 28.201 56.402 0.264 6.64 8 12.2 0.9
86 1 5 1 28.218 56.436 0.264 6.63 8 26.7 4.1
87 7 0 1 28.31 56.62 0.265 6.58 4 56.5 9.2
88 6 1 2 28.406 56.813 0.266 6.53 8 76.7 33.6
89 6 3 0 28.415 56.829 0.266 6.52 4 10.5 0.3
90 7 1 1 28.864 57.728 0.27 6.3 8 22.6 2.8
91 3 4 2 28.874 57.747 0.27 6.29 8 170.4 160.1
92 2 3 3 29.071 58.142 0.272 6.2 8 28.6 4.4
93 2 5 1 29.088 58.176 0.272 6.19 8 18.7 1.9
94 6 3 1 29.511 59.023 0.275 5.99 8 13.7 1.0
95 5 3 2 29.631 59.263 0.276 5.94 8 76.8 30.7
96 4 2 3 29.773 59.547 0.278 5.87 8 25.9 3.4
97 6 2 2 30.045 60.09 0.28 5.75 8 17.3 1.5
98 5 0 3 30.16 60.32 0.281 5.71 4 122.8 37.7
99 5 4 1 30.176 60.352 0.281 5.7 8 51.5 13.3
100 3 3 3 30.487 60.973 0.284 5.57 8 61.1 18.2
101 7 2 1 30.487 60.974 0.284 5.57 8 22.6 2.5
102 3 5 1 30.503 61.005 0.284 5.56 8 27.8 3.8
103 0 0 4 30.622 61.244 0.285 5.52 2 50.5 3.1
104 5 1 3 30.693 61.386 0.285 5.49 8 42.6 8.7
105 4 4 2 30.852 61.704 0.287 5.42 8 179.3 152.9
106 1 0 4 30.9 61.799 0.287 5.41 4 167.2 66.2
107 4 5 0 31.386 62.772 0.291 5.22 4 5.6 0.1
108 1 1 4 31.425 62.851 0.291 5.21 8 98.4 44.2
109 1 5 2 31.449 62.898 0.292 5.2 8 25.0 2.9
110 8 0 0 31.472 62.944 0.292 5.19 2 223.5 56.8
111 7 0 2 31.535 63.07 0.292 5.17 4 65.8 9.8
112 2 0 4 31.724 63.448 0.294 5.1 4 72.9 11.9
113 1 4 3 31.96 63.92 0.296 5.02 8 95.6 40.2
114 8 1 0 31.992 63.985 0.296 5.01 4 68.6 10.3
115 7 1 2 32.055 64.11 0.297 4.99 8 28.4 3.5
116 6 4 0 32.158 64.316 0.298 4.95 4 59.4 7.7
117 2 1 4 32.242 64.484 0.298 4.92 8 2.8 0.0
118 5 2 3 32.261 64.522 0.298 4.92 8 12.5 0.7
119 2 5 2 32.266 64.531 0.298 4.92 8 51.1 11.2
120 4 3 3 32.406 64.812 0.3 4.87 8 58.9 14.8
121 4 5 1 32.421 64.843 0.3 4.87 8 60.0 15.3
122 8 0 1 32.506 65.012 0.3 4.84 4 81.2 14.0
123 6 3 2 32.665 65.329 0.302 4.79 8 66.2 18.4
124 0 2 4 32.706 65.412 0.302 4.78 4 35.5 2.6
125 0 6 0 32.737 65.474 0.302 4.77 2 98.0 10.0
126 2 4 3 32.769 65.539 0.303 4.76 8 52.1 11.3
127 1 2 4 32.974 65.948 0.304 4.69 8 44.6 8.2
128 8 1 1 33.018 66.035 0.305 4.68 8 87.4 31.3
129 3 0 4 33.073 66.145 0.305 4.66 4 81.4 13.6
130 7 3 1 33.087 66.174 0.305 4.66 8 11.3 0.5
131 6 0 3 33.165 66.33 0.306 4.64 4 17.0 0.6
132 6 4 1 33.181 66.361 0.306 4.63 8 99.1 39.9
133 5 4 2 33.293 66.586 0.307 4.6 8 111.6 50.2
134 8 2 0 33.527 67.054 0.309 4.53 4 101.3 20.4
135 3 1 4 33.58 67.159 0.309 4.51 8 22.3 2.0
136 7 2 2 33.588 67.176 0.309 4.51 8 63.4 15.9
137 3 5 2 33.603 67.205 0.309 4.51 8 38.3 5.8
138 6 1 3 33.671 67.343 0.31 4.49 8 21.9 1.9
139 2 2 4 33.771 67.541 0.311 4.46 8 71.3 19.9
140 2 6 0 33.801 67.603 0.311 4.45 4 23.6 1.1
141 1 6 1 34.014 68.028 0.313 4.39 8 16.8 1.1
142 3 4 3 34.096 68.192 0.313 4.37 8 28.8 3.2
143 8 2 1 34.529 69.057 0.317 4.26 8 62.2 14.4
144 5 3 3 34.789 69.578 0.319 4.2 8 38.7 5.5
145 2 6 1 34.799 69.598 0.319 4.19 8 16.7 1.0
146 5 5 1 34.804 69.608 0.319 4.19 8 27.4 2.8
147 4 0 4 34.915 69.831 0.32 4.17 4 23.1 1.0
148 3 2 4 35.079 70.158 0.321 4.13 8 70.1 17.8
149 6 2 3 35.169 70.338 0.322 4.1 8 5.2 0.1
150 4 1 4 35.41 70.82 0.324 4.05 8 7.2 0.2
151 4 5 2 35.432 70.864 0.324 4.04 8 27.0 2.6
152 1 3 4 35.477 70.954 0.324 4.03 8 78.0 21.5
153 8 0 2 35.513 71.027 0.325 4.03 4 13.0 0.3
154 4 4 3 35.914 71.828 0.328 3.94 8 14.6 0.7
155 8 1 2 36.004 72.008 0.329 3.92 8 3.3 0.0
156 8 3 0 36.012 72.023 0.329 3.92 4 46.1 3.7
157 7 3 2 36.071 72.141 0.329 3.9 8 28.2 2.7
158 3 6 1 36.091 72.181 0.329 3.9 8 48.9 8.2
159 6 4 2 36.161 72.322 0.33 3.89 8 58.0 11.5
160 0 5 3 36.213 72.427 0.33 3.87 4 4.1 0.0
161 2 3 4 36.248 72.495 0.331 3.87 8 6.0 0.1
162 1 5 3 36.469 72.938 0.332 3.82 8 33.9 3.8
163 7 0 3 36.549 73.098 0.333 3.81 4 9.6 0.2
164 7 4 1 36.564 73.128 0.333 3.8 8 51.2 8.7
165 6 5 0 36.655 73.311 0.334 3.79 4 34.9 2.0
166 0 6 2 36.71 73.419 0.334 3.78 4 80.1 10.6
167 4 2 4 36.876 73.752 0.335 3.74 8 43.0 6.1
168 4 6 0 36.905 73.81 0.336 3.74 4 127.9 26.8
169 9 0 1 36.941 73.882 0.336 3.73 4 61.8 6.2
170 1 6 2 36.964 73.928 0.336 3.73 8 81.8 21.9
171 8 3 1 36.983 73.966 0.336 3.72 8 73.9 17.8
172 7 1 3 37.034 74.069 0.337 3.71 8 32.7 3.5
173 5 0 4 37.223 74.447 0.338 3.68 4 8.3 0.1
174 2 5 3 37.232 74.463 0.338 3.68 8 24.3 1.9
175 9 1 1 37.424 74.848 0.34 3.64 8 36.7 4.3
176 8 2 2 37.461 74.922 0.34 3.64 8 46.6 6.9
177 3 3 4 37.519 75.037 0.34 3.63 8 16.3 0.8
178 6 3 3 37.606 75.212 0.341 3.61 8 17.7 1.0
179 6 5 1 37.621 75.242 0.341 3.61 8 36.3 4.2
180 5 1 4 37.706 75.411 0.342 3.59 8 2.8 0.0
181 2 6 2 37.723 75.446 0.342 3.59 8 13.5 0.6
182 5 5 2 37.727 75.455 0.342 3.59 8 97.0 29.6
183 4 6 1 37.868 75.736 0.343 3.57 8 17.7 1.0
184 5 4 3 38.198 76.396 0.346 3.51 8 108.6 36.3
185 7 2 3 38.477 76.953 0.348 3.47 8 64.1 12.5
186 3 5 3 38.491 76.982 0.348 3.47 8 88.4 23.7
187 0 4 4 38.613 77.225 0.349 3.45 4 41.3 2.6
188 9 2 1 38.862 77.723 0.351 3.41 8 2.9 0.0
189 1 4 4 38.862 77.725 0.351 3.41 8 145.8 63.5
190 3 6 2 38.977 77.953 0.352 3.39 8 36.1 3.9
191 5 2 4 39.14 78.279 0.353 3.37 8 41.9 5.2
192 4 3 4 39.273 78.547 0.354 3.35 8 10.6 0.3
193 8 4 0 39.381 78.761 0.355 3.34 4 191.5 53.6
194 7 4 2 39.438 78.876 0.355 3.33 8 53.4 8.3
195 2 4 4 39.61 79.219 0.356 3.31 8 63.2 11.6
196 1 0 5 39.796 79.591 0.358 3.28 4 86.9 10.9
197 9 0 2 39.806 79.611 0.358 3.28 4 31.2 1.4
198 8 3 2 39.847 79.694 0.358 3.27 8 3.6 0.0
199 6 0 4 39.977 79.954 0.359 3.26 4 65.3 6.1
200 0 1 5 40.021 80.041 0.359 3.25 4 17.6 0.4
201 0 7 1 40.064 80.128 0.36 3.25 4 42.8 2.6
202 2 7 0 40.111 80.223 0.36 3.24 4 45.4 2.9
203 5 6 1 40.114 80.228 0.36 3.24 8 9.8 0.3
204 4 5 3 40.233 80.466 0.361 3.23 8 62.5 11.1
205 1 1 5 40.268 80.537 0.361 3.22 8 52.8 7.9
206 9 1 2 40.278 80.556 0.361 3.22 8 6.2 0.1
207 8 0 3 40.311 80.621 0.362 3.22 4 59.6 5.0
208 1 7 1 40.311 80.623 0.362 3.22 8 7.6 0.2
209 8 4 1 40.325 80.65 0.362 3.21 8 73.5 15.2
210 6 1 4 40.449 80.898 0.363 3.2 8 9.9 0.3
211 6 5 2 40.471 80.941 0.363 3.2 8 74.3 15.5
212 2 0 5 40.538 81.077 0.363 3.19 4 47.2 3.1
213 4 6 2 40.713 81.426 0.365 3.17 8 67.1 12.5
214 10 0 0 40.738 81.477 0.365 3.17 2 96.4 6.5
215 8 1 3 40.782 81.563 0.365 3.16 8 26.4 1.9
216 7 3 3 40.846 81.691 0.366 3.15 8 13.6 0.5
217 3 4 4 40.847 81.694 0.366 3.15 8 69.5 13.4
218 7 5 1 40.86 81.72 0.366 3.15 8 23.8 1.6
219 6 4 3 40.932 81.865 0.366 3.15 8 11.6 0.4
220 2 1 5 41.009 82.018 0.367 3.14 8 56.7 8.8
221 2 7 1 41.052 82.104 0.367 3.13 8 2.8 0.0
222 10 1 0 41.208 82.417 0.368 3.12 4 98.6 13.3
223 9 3 1 41.225 82.45 0.368 3.11 8 30.4 2.5
224 5 3 4 41.499 82.998 0.37 3.09 8 17.2 0.8
225 10 0 1 41.676 83.351 0.372 3.07 4 46.8 2.9
226 1 2 5 41.679 83.357 0.372 3.07 8 11.7 0.4
227 9 2 2 41.689 83.377 0.372 3.07 8 24.7 1.6
228 1 6 3 41.707 83.414 0.372 3.07 8 9.6 0.2
229 3 0 5 41.77 83.539 0.372 3.06 4 30.0 1.2
230 6 2 4 41.858 83.717 0.373 3.05 8 51.5 7.1
231 6 6 0 41.887 83.774 0.373 3.05 4 1.8 0.0
232 10 1 1 42.144 84.288 0.375 3.03 8 19.4 1.0
233 8 2 3 42.189 84.377 0.375 3.02 8 37.6 3.8
234 3 1 5 42.238 84.475 0.376 3.02 8 32.5 2.8
235 3 7 1 42.28 84.561 0.376 3.01 8 1.0 0.0
236 2 2 5 42.415 84.829 0.377 3.0 8 1.3 0.0
237 2 6 3 42.443 84.886 0.377 3.0 8 20.3 1.1
238 5 5 3 42.448 84.895 0.377 3.0 8 40.3 4.3
239 4 4 4 42.567 85.133 0.378 2.99 8 14.7 0.6
240 10 2 0 42.613 85.226 0.378 2.98 4 4.0 0.0
241 6 6 1 42.82 85.64 0.38 2.97 8 31.5 2.6
242 5 6 2 42.923 85.847 0.381 2.96 8 49.7 6.4
243 4 7 0 43.062 86.124 0.382 2.95 4 19.4 0.5
244 1 5 4 43.097 86.194 0.382 2.95 8 93.5 22.6
245 1 7 2 43.118 86.236 0.382 2.95 8 11.6 0.3
246 8 4 2 43.132 86.263 0.382 2.94 8 10.9 0.3
247 7 0 4 43.174 86.348 0.382 2.94 4 144.2 26.8
248 4 0 5 43.484 86.968 0.385 2.92 4 11.9 0.2
249 10 2 1 43.544 87.089 0.385 2.91 8 28.6 2.1
250 8 5 0 43.605 87.21 0.386 2.91 4 69.3 6.1
251 3 2 5 43.638 87.276 0.386 2.91 8 3.1 0.0
252 7 1 4 43.64 87.28 0.386 2.91 8 20.3 1.0
253 7 5 2 43.661 87.322 0.386 2.91 8 23.6 1.4
254 3 6 3 43.666 87.332 0.386 2.91 8 9.2 0.2
255 0 3 5 43.769 87.538 0.387 2.9 4 3.9 0.0
256 2 5 4 43.83 87.66 0.387 2.9 8 6.6 0.1
257 2 7 2 43.851 87.703 0.387 2.89 8 15.0 0.6
258 4 1 5 43.95 87.9 0.388 2.89 8 30.1 2.3
259 4 7 1 43.992 87.985 0.388 2.88 8 8.7 0.2
260 1 3 5 44.013 88.026 0.388 2.88 8 40.3 4.1
261 9 3 2 44.023 88.046 0.388 2.88 8 20.4 1.1
262 7 4 3 44.118 88.236 0.389 2.88 8 11.7 0.3
263 6 3 4 44.192 88.383 0.39 2.87 8 14.4 0.5
264 10 0 2 44.47 88.941 0.392 2.86 4 21.2 0.6
265 9 0 3 44.48 88.959 0.392 2.86 4 108.0 14.6
266 9 4 1 44.494 88.988 0.392 2.86 8 56.6 8.0
267 8 3 3 44.52 89.041 0.392 2.85 8 29.2 2.1
268 8 5 1 44.535 89.069 0.392 2.85 8 83.5 17.4
269 2 3 5 44.745 89.491 0.394 2.84 8 59.1 8.7
270 5 4 4 44.766 89.532 0.394 2.84 8 3.8 0.0
271 10 1 2 44.936 89.872 0.395 2.83 8 7.5 0.1
272 10 3 0 44.943 89.886 0.395 2.83 4 90.0 10.1
273 9 1 3 44.945 89.89 0.395 2.83 8 11.6 0.3
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 0 1 8.227 16.454 6.25095 44.3 8.0 8.0 5.6
2 0 1 1 8.976 17.951 5.73325 528.7 95.4 95.4 5.6
3 2 1 0 9.127 18.253 5.63912 554.3 100.0 100.0 5.6
4 1 1 1 9.736 19.472 5.28916 40.7 7.3 7.3 5.6
5 0 2 0 10.385 20.77 4.962 177.5 32.0 32.0 5.6
6 2 0 1 10.507 21.014 4.90514 398.7 71.9 71.8 5.6
7 2 1 1 11.736 23.473 4.39732 10.3 1.9 1.9 5.6
8 2 2 0 12.859 25.718 4.01908 12.8 2.3 2.3 5.6
9 3 0 1 13.506 27.013 3.82981 48.9 8.8 8.8 5.6
10 3 1 1 14.498 28.995 3.57298 9.9 1.8 1.8 5.6
11 2 2 1 14.857 29.714 3.48839 23.3 4.2 4.2 5.6
12 4 0 0 15.132 30.264 3.4265 16.1 2.9 2.9 5.6
13 1 0 2 15.243 30.486 3.40209 16.5 3.0 2.9 5.6
14 4 0 1 16.885 33.769 3.0796 85.7 15.5 15.3 5.7
15 3 2 1 17.159 34.318 3.03179 78.8 14.2 14.0 5.7
16 0 3 1 17.39 34.781 2.99272 59.8 10.8 10.7 5.7
17 2 3 0 17.472 34.945 2.97908 107.1 19.3 19.1 5.7
18 4 1 1 17.705 35.409 2.94124 49.6 8.9 8.8 5.7
19 1 3 1 17.814 35.627 2.92383 5.6 1.0 1.0 5.7
20 0 2 2 18.181 36.363 2.86663 149.6 27.0 26.6 5.7
21 4 2 0 18.496 36.991 2.81956 357.0 64.4 63.5 5.7
22 1 2 2 18.589 37.178 2.80591 262.7 47.4 46.7 5.7
23 3 0 2 18.738 37.476 2.78439 363.4 65.6 64.6 5.7
24 3 1 2 19.49 38.98 2.68087 26.1 4.7 4.6 5.7
25 2 2 2 19.769 39.537 2.64458 9.9 1.8 1.7 5.7
26 4 2 1 19.989 39.978 2.61662 10.3 1.9 1.8 5.7
27 5 0 1 20.504 41.008 2.55363 16.0 2.9 2.8 5.7
28 0 4 0 21.132 42.265 2.481 403.2 72.7 71.3 5.7
29 5 1 1 21.203 42.407 2.47306 15.8 2.9 2.8 5.7
30 4 0 2 21.389 42.779 2.45257 278.0 50.2 49.1 5.7
31 3 2 2 21.615 43.229 2.42821 12.6 2.3 2.2 5.7
32 4 1 2 22.066 44.132 2.38094 11.2 2.0 2.0 5.7
33 1 0 3 22.803 45.606 2.3079 54.3 9.8 9.6 5.7
34 6 0 0 23.052 46.104 2.28433 11.2 2.0 2.0 5.7
35 2 3 2 23.186 46.372 2.27183 14.7 2.7 2.6 5.7
36 4 3 1 23.38 46.76 2.25403 8.6 1.5 1.5 5.7
37 1 1 3 23.447 46.895 2.24792 6.5 1.2 1.2 5.7
38 2 4 1 23.83 47.659 2.21392 118.8 21.4 20.9 5.7
39 4 2 2 24.005 48.01 2.19866 59.5 10.7 10.5 5.7
40 6 0 1 24.315 48.63 2.17234 47.7 8.6 8.4 5.7
41 5 0 2 24.452 48.904 2.16089 77.6 14.0 13.6 5.7
42 3 3 2 24.828 49.655 2.13022 6.7 1.2 1.2 5.7
43 6 1 1 24.929 49.859 2.12209 7.1 1.3 1.2 5.7
44 5 1 2 25.064 50.128 2.11142 82.4 14.9 14.4 5.7
45 3 4 1 25.44 50.88 2.08226 26.7 4.8 4.7 5.8
46 3 1 3 26.017 52.034 2.03919 53.9 9.7 9.4 5.8
47 5 3 1 26.263 52.526 2.0214 9.9 1.8 1.7 5.8
48 6 2 1 26.71 53.421 1.98999 12.6 2.3 2.2 5.8
49 5 2 2 26.839 53.677 1.98118 19.8 3.6 3.4 5.8
50 4 4 1 27.579 55.157 1.93202 36.2 6.5 6.3 5.8
51 6 0 2 27.847 55.693 1.9149 15.2 2.7 2.6 5.8
52 0 5 1 27.924 55.848 1.91001 37.1 6.7 6.5 5.8
53 2 5 0 27.981 55.962 1.90645 39.0 7.0 6.8 5.8
54 4 1 3 28.125 56.25 1.89747 27.6 5.0 4.8 5.8
55 7 0 1 28.31 56.62 1.88609 9.2 1.7 1.6 5.8
56 6 1 2 28.406 56.813 1.88022 33.9 6.1 5.9 5.8
57 3 4 2 28.874 57.747 1.85234 162.9 29.4 28.3 5.8
58 2 3 3 29.071 58.142 1.84085 6.3 1.1 1.1 5.8
59 5 3 2 29.631 59.263 1.80911 30.7 5.5 5.3 5.8
60 5 0 3 30.16 60.32 1.78032 50.9 9.2 8.8 5.8
61 3 3 3 30.487 60.973 1.76305 24.5 4.4 4.2 5.8
62 5 1 3 30.693 61.386 1.75235 8.7 1.6 1.5 5.8
63 4 4 2 30.852 61.704 1.74419 152.9 27.6 26.4 5.8
64 1 0 4 30.9 61.799 1.74176 66.2 11.9 11.4 5.8
65 1 1 4 31.425 62.851 1.71554 47.1 8.5 8.1 5.9
66 8 0 0 31.472 62.944 1.71325 56.8 10.3 9.8 5.9
67 7 0 2 31.535 63.07 1.71017 9.8 1.8 1.7 5.9
68 2 0 4 31.724 63.448 1.70104 11.9 2.1 2.0 5.9
69 1 4 3 31.96 63.92 1.68982 40.2 7.2 6.9 5.9
70 8 1 0 31.992 63.985 1.68828 10.3 1.9 1.8 5.9
71 6 4 0 32.158 64.316 1.6805 7.7 1.4 1.3 5.9
72 2 5 2 32.266 64.531 1.6755 11.2 2.0 1.9 5.9
73 4 5 1 32.421 64.843 1.66832 30.1 5.4 5.2 5.9
74 8 0 1 32.506 65.012 1.66445 14.0 2.5 2.4 5.9
75 6 3 2 32.665 65.329 1.65726 18.4 3.3 3.2 5.9
76 0 6 0 32.737 65.474 1.654 10.0 1.8 1.7 5.9
77 2 4 3 32.769 65.539 1.65256 11.3 2.0 1.9 5.9
78 1 2 4 32.974 65.948 1.64345 8.2 1.5 1.4 5.9
79 8 1 1 33.018 66.035 1.64153 31.3 5.7 5.4 5.9
80 3 0 4 33.073 66.145 1.6391 14.1 2.5 2.4 5.9
81 6 4 1 33.181 66.361 1.63437 39.9 7.2 6.8 5.9
82 5 4 2 33.293 66.586 1.62948 50.2 9.1 8.6 5.9
83 8 2 0 33.527 67.054 1.61944 20.4 3.7 3.5 5.9
84 3 5 2 33.603 67.205 1.61621 23.7 4.3 4.0 5.9
85 2 2 4 33.771 67.541 1.60912 19.9 3.6 3.4 5.9
86 8 2 1 34.529 69.057 1.57804 14.4 2.6 2.5 5.9
87 5 3 3 34.789 69.578 1.5677 9.3 1.7 1.6 5.9
88 3 2 4 35.079 70.158 1.55638 17.8 3.2 3.0 5.9
89 1 3 4 35.477 70.954 1.54118 21.5 3.9 3.7 5.9
90 3 6 1 36.091 72.181 1.51844 10.9 2.0 1.8 5.9
91 6 4 2 36.161 72.322 1.51589 11.5 2.1 1.9 5.9
92 7 4 1 36.564 73.128 1.50148 8.7 1.6 1.5 6.0
93 0 6 2 36.71 73.419 1.49636 10.6 1.9 1.8 6.0
94 4 6 0 36.905 73.81 1.48954 32.9 5.9 5.6 6.0
95 1 6 2 36.964 73.928 1.48752 45.9 8.3 7.8 6.0
96 8 2 2 37.461 74.922 1.47062 6.9 1.2 1.2 6.0
97 5 5 2 37.727 75.455 1.46176 29.6 5.3 5.0 6.0
98 5 4 3 38.198 76.396 1.44645 36.3 6.5 6.1 6.0
99 3 5 3 38.491 76.982 1.43714 36.2 6.5 6.1 6.0
100 1 4 4 38.862 77.725 1.42554 63.5 11.5 10.6 6.0
101 8 4 0 39.381 78.761 1.40978 53.6 9.7 9.0 6.0
102 7 4 2 39.438 78.876 1.40807 8.3 1.5 1.4 6.0
103 2 4 4 39.61 79.219 1.40296 11.6 2.1 1.9 6.0
104 1 0 5 39.796 79.591 1.39748 12.3 2.2 2.0 6.0
105 6 0 4 39.977 79.954 1.3922 6.1 1.1 1.0 6.0
106 4 5 3 40.233 80.466 1.38484 11.1 2.0 1.8 6.0
107 1 1 5 40.268 80.537 1.38383 8.0 1.4 1.3 6.1
108 8 4 1 40.325 80.65 1.38221 20.4 3.7 3.4 6.1
109 6 5 2 40.471 80.941 1.37809 15.5 2.8 2.6 6.1
110 4 6 2 40.713 81.426 1.3713 18.9 3.4 3.1 6.1
111 3 4 4 40.847 81.694 1.36759 14.9 2.7 2.5 6.1
112 2 1 5 41.009 82.018 1.36314 8.8 1.6 1.5 6.1
113 10 1 0 41.208 82.417 1.35771 15.8 2.9 2.6 6.1
114 6 2 4 41.858 83.717 1.34043 7.1 1.3 1.2 6.1
115 5 6 2 42.923 85.847 1.31341 6.4 1.2 1.1 6.1
116 1 5 4 43.097 86.194 1.30915 22.9 4.1 3.8 6.1
117 7 0 4 43.174 86.348 1.30728 26.8 4.8 4.4 6.1
118 8 5 0 43.605 87.21 1.29692 6.1 1.1 1.0 6.2
119 9 0 3 44.48 88.959 1.2766 22.6 4.1 3.7 6.2
120 8 5 1 44.535 89.069 1.27536 19.6 3.5 3.2 6.2
121 2 3 5 44.745 89.491 1.27062 8.7 1.6 1.4 6.2
122 10 3 0 44.943 89.886 1.26622 10.4 1.9 1.7 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
|