Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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THAUMASITE
1
Ca(3)Si(OH)(6)CO(3)SO(4).12H(2)O
Hexagonal P 6(3) Z = 2
R =0.027 NR =1287
2 .2 .1989
Ref.Str.:
Effenberger H., Kirfel A., Will G., Zoberts E. (1983)
* Neues Jb. Miner., Mh., H.2, 60-68
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.03 alpha = 90.0
b = 11.03 beta = 90.0
c = 10.396 gamma = 120.0
Unit cell volume (cub. angs.) = 1095.34
Molar volume ( cub.cm/mol.) = 329.88
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1949 0.9883 0.2513 0.92 Ca = 1.00
2 0.0 0.0 0.0026 0.67 Si = 1.00
3 0.3333 0.6667 0.466 1.11 C = 1.00
4 0.3333 0.6667 0.9847 1.04 S = 1.00
5 0.391 0.2282 0.2546 2.22 O = 1.00
6 0.2618 0.4024 0.2521 1.89 O = 1.00
7 0.0029 0.3395 0.0719 1.79 O = 1.00
8 0.0242 0.3485 0.4329 1.78 O = 1.00
9 0.201 0.6229 0.4602 1.99 O = 1.00
10 0.192 0.6227 0.0337 1.73 O = 1.00
11 0.1304 0.1245 0.1071 0.85 O = 1.00
12 0.1308 0.125 0.3981 0.91 O = 1.00
13 0.3333 0.6667 0.8436 1.81 O = 1.00
14 0.197 0.186 0.066 0.0 H = 1.00
15 0.19 0.149 0.438 0.0 H = 1.00
16 0.366 0.289 0.232 0.0 H = 1.00
17 0.466 0.261 0.229 0.0 H = 1.00
18 0.3 0.476 0.327 0.0 H = 1.00
19 0.29 0.437 0.192 0.0 H = 1.00
20 0.416 0.074 0.062 0.0 H = 1.00
21 0.063 0.407 0.068 0.0 H = 1.00
22 0.092 0.45 0.46 0.0 H = 1.00
23 0.392 0.046 0.445 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1949 0.9883 0.2513
2 2 0.0 0.0 0.0026
3 3 0.3333 0.6667 0.466
4 4 0.3333 0.6667 0.9847
5 5 0.391 0.2282 0.2546
6 6 0.2618 0.4024 0.2521
7 7 0.0029 0.3395 0.0719
8 8 0.0242 0.3485 0.4329
9 9 0.201 0.6229 0.4602
10 10 0.192 0.6227 0.0337
11 11 0.1304 0.1245 0.1071
12 12 0.1308 0.125 0.3981
13 13 0.3333 0.6667 0.8436
14 14 0.197 0.186 0.066
15 15 0.19 0.149 0.438
16 16 0.366 0.289 0.232
17 17 0.466 0.261 0.229
18 18 0.3 0.476 0.327
19 19 0.29 0.437 0.192
20 20 0.416 0.074 0.062
21 21 0.063 0.407 0.068
22 22 0.092 0.45 0.46
23 23 0.392 0.046 0.445
24 1 0.0117 0.2066 0.2513
25 1 0.7934 0.8051 0.2513
26 5 0.7718 0.1628 0.2546
27 5 0.8372 0.609 0.2546
28 6 0.5976 0.8594 0.2521
29 6 0.1406 0.7382 0.2521
30 7 0.6605 0.6634 0.0719
31 7 0.3366 0.9971 0.0719
32 8 0.6515 0.6757 0.4329
33 8 0.3243 0.9758 0.4329
34 9 0.3771 0.5781 0.4602
35 9 0.4219 0.799 0.4602
36 10 0.3773 0.5693 0.0337
37 10 0.4307 0.808 0.0337
38 11 0.8755 0.0059 0.1071
39 11 0.9941 0.8696 0.1071
40 12 0.875 0.0058 0.3981
41 12 0.9942 0.8692 0.3981
42 14 0.814 0.011 0.066
43 14 0.989 0.803 0.066
44 15 0.851 0.041 0.438
45 15 0.959 0.81 0.438
46 16 0.711 0.077 0.232
47 16 0.923 0.634 0.232
48 17 0.739 0.205 0.229
49 17 0.795 0.534 0.229
50 18 0.524 0.824 0.327
51 18 0.176 0.7 0.327
52 19 0.563 0.853 0.192
53 19 0.147 0.71 0.192
54 20 0.926 0.342 0.062
55 20 0.658 0.584 0.062
56 21 0.593 0.656 0.068
57 21 0.344 0.937 0.068
58 22 0.55 0.642 0.46
59 22 0.358 0.908 0.46
60 23 0.954 0.346 0.445
61 23 0.654 0.608 0.445
62 1 0.8051 0.0117 0.7513
63 2 0.0 0.0 0.5026
64 3 0.6667 0.3333 0.966
65 4 0.6667 0.3333 0.4847
66 5 0.609 0.7718 0.7546
67 6 0.7382 0.5976 0.7521
68 7 0.9971 0.6605 0.5719
69 8 0.9758 0.6515 0.9329
70 9 0.799 0.3771 0.9602
71 10 0.808 0.3773 0.5337
72 11 0.8696 0.8755 0.6071
73 12 0.8692 0.875 0.8981
74 13 0.6667 0.3333 0.3436
75 14 0.803 0.814 0.566
76 15 0.81 0.851 0.938
77 16 0.634 0.711 0.732
78 17 0.534 0.739 0.729
79 18 0.7 0.524 0.827
80 19 0.71 0.563 0.692
81 20 0.584 0.926 0.562
82 21 0.937 0.593 0.568
83 22 0.908 0.55 0.96
84 23 0.608 0.954 0.945
85 1 0.9883 0.7934 0.7513
86 1 0.2066 0.1949 0.7513
87 5 0.2282 0.8372 0.7546
88 5 0.1628 0.391 0.7546
89 6 0.4024 0.1406 0.7521
90 6 0.8594 0.2618 0.7521
91 7 0.3395 0.3366 0.5719
92 7 0.6634 0.0029 0.5719
93 8 0.3485 0.3243 0.9329
94 8 0.6757 0.0242 0.9329
95 9 0.6229 0.4219 0.9602
96 9 0.5781 0.201 0.9602
97 10 0.6227 0.4307 0.5337
98 10 0.5693 0.192 0.5337
99 11 0.1245 0.9941 0.6071
100 11 0.0059 0.1304 0.6071
101 12 0.125 0.9942 0.8981
102 12 0.0058 0.1308 0.8981
103 14 0.186 0.989 0.566
104 14 0.011 0.197 0.566
105 15 0.149 0.959 0.938
106 15 0.041 0.19 0.938
107 16 0.289 0.923 0.732
108 16 0.077 0.366 0.732
109 17 0.261 0.795 0.729
110 17 0.205 0.466 0.729
111 18 0.476 0.176 0.827
112 18 0.824 0.3 0.827
113 19 0.437 0.147 0.692
114 19 0.853 0.29 0.692
115 20 0.074 0.658 0.562
116 20 0.342 0.416 0.562
117 21 0.407 0.344 0.568
118 21 0.656 0.063 0.568
119 22 0.45 0.358 0.96
120 22 0.642 0.092 0.96
121 23 0.046 0.654 0.945
122 23 0.346 0.392 0.945
X-ray density (g/cm cub.) = 1.89
MU (1/cm) = 87.007 Mass attenuation coefficient (cm**2/g) = 46.105
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4411 5
2.4656 11
2.4833 12
2.5133 6
2.4045 7
2.4119 8
2.4426 11
2.4586 12
2 Si 2.1 6
1.7775 11
1.7775 11
1.7776 11
1.7814 12
1.7814 12
1.7815 12
3 C 1.872 3
1.2894 9
1.2896 9
1.2894 9
4 S 1.98 4
1.4727 10
1.4669 13
1.4729 10
1.4727 10
5 O 3.264 6
2.9089 6
2.9384 11
2.914 12
2.9893 7
3.1112 8
2.8143 13
6 O 3.264 7
2.9089 5
3.1882 7
3.0326 8
3.0539 11
3.0549 12
2.7547 9
2.7967 10
7 O 3.264 6
3.1882 6
2.7839 10
2.9893 5
3.237 11
2.7407 9
2.9391 12
8 O 3.264 6
3.0326 6
2.6724 9
3.2387 12
3.1112 5
2.7647 10
2.9363 11
9 O 3.264 5
2.6724 8
2.7547 6
2.231 9
2.231 9
2.7407 7
10 O 3.264 6
2.7839 7
2.4114 13
2.7967 6
2.3934 10
2.3934 10
2.7647 8
11 O 3.264 9
2.9384 5
3.0539 6
3.0252 12
3.237 7
2.4368 11
2.4368 11
2.9364 8
2.5892 12
2.5904 12
12 O 3.264 9
2.914 5
3.0549 6
3.2387 8
3.0252 11
2.4453 12
2.4453 12
2.9391 7
2.5903 11
2.5893 11
13 O 3.264 6
2.4114 10
2.4115 10
2.4114 10
2.8143 5
2.8143 5
2.8143 5
14 H 1.632 1
0.8271 11
15 H 1.632 1
0.704 12
16 H 1.632 1
0.8752 5
17 H 1.632 1
0.766 5
18 H 1.632 1
1.0492 6
19 H 1.632 1
0.717 6
20 H 1.632 1
0.8684 7
21 H 1.632 1
0.7084 7
22 H 1.632 1
1.027 8
23 H 1.632 1
0.7712 8
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 4.625 9.251 0.052 304.59 6 86.3 1133.7
2 1 0 1 6.287 12.574 0.071 163.8 12 20.1 66.1
3 1 1 0 8.029 16.058 0.091 99.58 6 81.7 332.3
4 0 0 2 8.522 17.044 0.096 88.14 2 35.7 18.8
5 1 1 1 9.097 18.194 0.103 77.08 12 34.8 93.5
6 2 0 0 9.281 18.562 0.105 73.96 6 28.7 30.4
7 1 0 2 9.713 19.425 0.11 67.35 12 54.5 200.2
8 2 0 1 10.223 20.446 0.115 60.58 12 25.2 38.6
9 1 1 2 11.75 23.499 0.132 45.35 12 98.2 437.6
10 1 2 0 12.319 24.637 0.138 41.07 6 27.5 15.5
11 2 1 0 12.319 24.637 0.138 41.07 6 8.0 1.3
12 2 0 2 12.651 25.303 0.142 38.83 12 65.6 167.2
13 1 2 1 13.053 26.106 0.147 36.35 12 69.5 175.8
14 2 1 1 13.053 26.106 0.147 36.35 12 47.7 82.7
15 1 0 3 13.677 27.355 0.153 32.93 12 32.8 35.5
16 3 0 0 14.0 27.999 0.157 31.34 6 84.2 111.1
17 3 0 1 14.656 29.311 0.164 28.42 12 18.3 9.5
18 1 2 2 15.056 30.112 0.169 26.83 12 6.3 1.1
19 2 1 2 15.056 30.112 0.169 26.83 12 15.0 6.0
20 1 1 3 15.22 30.439 0.17 26.22 12 40.5 42.9
21 2 0 3 15.94 31.879 0.178 23.73 12 14.7 5.1
22 2 2 0 16.221 32.442 0.181 22.85 6 40.7 18.9
23 3 0 2 16.481 32.962 0.184 22.08 12 114.1 287.6
24 2 2 1 16.798 33.596 0.188 21.18 12 15.5 5.1
25 1 3 0 16.903 33.805 0.189 20.9 6 20.2 4.3
26 3 1 0 16.903 33.805 0.189 20.9 6 45.7 21.9
27 0 0 4 17.24 34.48 0.192 20.02 2 164.6 90.4
28 1 3 1 17.46 34.92 0.195 19.47 12 41.8 34.0
29 3 1 1 17.46 34.92 0.195 19.47 12 59.2 68.3
30 1 0 4 17.888 35.775 0.199 18.47 12 11.2 2.3
31 1 2 3 17.945 35.89 0.2 18.34 12 80.4 118.7
32 2 1 3 17.945 35.89 0.2 18.34 12 104.8 201.6
33 2 2 2 18.434 36.868 0.205 17.29 12 24.1 10.0
34 4 0 0 18.817 37.635 0.209 16.52 6 19.9 3.3
35 1 3 2 19.046 38.093 0.212 16.09 12 47.2 35.9
36 3 1 2 19.046 38.093 0.212 16.09 12 33.7 18.3
37 1 1 4 19.125 38.251 0.213 15.94 12 15.4 3.8
38 3 0 3 19.18 38.359 0.213 15.84 12 5.5 0.5
39 4 0 1 19.327 38.653 0.215 15.58 12 9.6 1.4
40 2 0 4 19.719 39.439 0.219 14.9 12 46.0 31.5
41 2 3 0 20.579 41.158 0.228 13.55 6 76.0 39.1
42 3 2 0 20.579 41.158 0.228 13.55 6 44.0 13.1
43 4 0 2 20.791 41.583 0.23 13.24 12 53.0 37.2
44 2 2 3 20.915 41.831 0.232 13.06 12 145.2 275.3
45 2 3 1 21.052 42.105 0.233 12.87 12 30.3 11.8
46 3 2 1 21.052 42.105 0.233 12.87 12 83.3 89.4
47 1 2 4 21.419 42.837 0.237 12.39 12 9.5 1.1
48 2 1 4 21.419 42.837 0.237 12.39 12 11.8 1.7
49 1 3 3 21.468 42.936 0.238 12.32 12 70.3 61.0
50 3 1 3 21.468 42.936 0.238 12.32 12 87.6 94.6
51 1 4 0 21.687 43.374 0.24 12.05 6 57.3 19.8
52 4 1 0 21.687 43.374 0.24 12.05 6 20.1 2.4
53 1 4 1 22.141 44.282 0.245 11.5 12 16.8 3.2
54 4 1 1 22.141 44.282 0.245 11.5 12 18.4 3.9
55 1 0 5 22.281 44.561 0.246 11.33 12 41.5 19.5
56 2 3 2 22.424 44.848 0.248 11.17 12 13.9 2.2
57 3 2 2 22.424 44.848 0.248 11.17 12 66.8 49.9
58 3 0 4 22.493 44.986 0.248 11.09 12 5.9 0.4
59 4 0 3 23.062 46.124 0.254 10.49 12 39.2 16.1
60 1 1 5 23.324 46.647 0.257 10.22 12 53.3 29.0
61 1 4 2 23.462 46.924 0.258 10.09 12 64.5 42.0
62 4 1 2 23.462 46.924 0.258 10.09 12 25.8 6.7
63 5 0 0 23.778 47.556 0.262 9.78 6 128.6 80.9
64 2 0 5 23.832 47.663 0.262 9.73 12 20.7 4.2
65 2 2 4 24.033 48.067 0.264 9.55 12 28.6 7.8
66 5 0 1 24.201 48.403 0.266 9.4 12 20.7 4.0
67 1 3 4 24.53 49.061 0.269 9.12 12 41.5 15.7
68 3 1 4 24.53 49.061 0.269 9.12 12 18.2 3.0
69 2 3 3 24.575 49.15 0.27 9.08 12 11.6 1.2
70 3 2 3 24.575 49.15 0.27 9.08 12 20.1 3.7
71 3 3 0 24.772 49.544 0.272 8.91 6 27.1 3.3
72 3 3 1 25.183 50.366 0.276 8.59 12 85.4 62.6
73 2 4 0 25.258 50.516 0.277 8.53 6 37.3 5.9
74 4 2 0 25.258 50.516 0.277 8.53 6 8.6 0.3
75 1 2 5 25.31 50.619 0.278 8.49 12 50.7 21.8
76 2 1 5 25.31 50.619 0.278 8.49 12 56.2 26.8
77 5 0 2 25.44 50.88 0.279 8.39 12 42.2 15.0
78 1 4 3 25.546 51.092 0.28 8.31 12 24.0 4.8
79 4 1 3 25.546 51.092 0.28 8.31 12 7.6 0.5
80 2 4 1 25.663 51.327 0.281 8.22 12 34.8 10.0
81 4 2 1 25.663 51.327 0.281 8.22 12 53.5 23.5
82 4 0 4 25.979 51.958 0.284 8.0 12 41.8 14.0
83 3 0 5 26.261 52.522 0.287 7.8 12 28.3 6.3
84 3 3 2 26.388 52.775 0.288 7.72 12 71.9 39.9
85 0 0 6 26.395 52.791 0.289 7.71 2 145.1 27.1
86 1 5 0 26.678 53.356 0.291 7.53 6 49.6 9.3
87 5 1 0 26.678 53.356 0.291 7.53 6 13.7 0.7
88 2 4 2 26.853 53.705 0.293 7.42 12 20.6 3.1
89 4 2 2 26.853 53.705 0.293 7.42 12 9.5 0.7
90 1 0 6 26.86 53.721 0.293 7.41 12 59.5 26.2
91 1 5 1 27.068 54.136 0.295 7.28 12 19.2 2.7
92 5 1 1 27.068 54.136 0.295 7.28 12 43.7 13.9
93 2 3 4 27.372 54.744 0.298 7.1 12 7.0 0.4
94 3 2 4 27.372 54.744 0.298 7.1 12 1.5 0.0
95 5 0 3 27.413 54.827 0.299 7.08 12 10.6 0.8
96 2 2 5 27.644 55.289 0.301 6.94 12 1.1 0.0
97 1 1 6 27.774 55.548 0.302 6.87 12 62.6 27.0
98 1 3 5 28.095 56.19 0.306 6.69 12 53.5 19.1
99 3 1 5 28.095 56.19 0.306 6.69 12 53.3 19.0
100 1 5 2 28.216 56.432 0.307 6.63 12 42.8 12.2
101 5 1 2 28.216 56.432 0.307 6.63 12 35.3 8.2
102 2 0 6 28.224 56.447 0.307 6.62 12 22.9 3.5
103 1 4 4 28.275 56.55 0.307 6.6 12 85.7 48.4
104 4 1 4 28.275 56.55 0.307 6.6 12 62.5 25.8
105 3 3 3 28.315 56.63 0.308 6.58 12 5.4 0.2
106 2 4 3 28.759 57.518 0.312 6.35 12 19.9 2.5
107 4 2 3 28.759 57.518 0.312 6.35 12 11.3 0.8
108 6 0 0 28.936 57.872 0.314 6.26 6 111.0 38.6
109 6 0 1 29.306 58.612 0.318 6.08 12 3.2 0.1
110 3 4 0 29.374 58.748 0.318 6.05 6 47.4 6.8
111 4 3 0 29.374 58.748 0.318 6.05 6 39.0 4.6
112 4 0 5 29.42 58.84 0.319 6.03 12 10.3 0.6
113 1 2 6 29.545 59.09 0.32 5.97 12 12.3 0.9
114 2 1 6 29.545 59.09 0.32 5.97 12 22.6 3.1
115 3 4 1 29.74 59.481 0.322 5.89 12 23.4 3.2
116 4 3 1 29.74 59.481 0.322 5.89 12 56.2 18.6
117 5 0 4 30.027 60.053 0.325 5.76 12 104.4 62.9
118 1 5 3 30.065 60.131 0.325 5.75 12 20.0 2.3
119 5 1 3 30.065 60.131 0.325 5.75 12 20.3 2.4
120 2 5 0 30.238 60.475 0.327 5.67 6 7.3 0.2
121 5 2 0 30.238 60.475 0.327 5.67 6 11.0 0.3
122 6 0 2 30.399 60.798 0.328 5.61 12 31.6 5.6
123 3 0 6 30.406 60.812 0.329 5.6 12 28.6 4.6
124 2 5 1 30.598 61.196 0.33 5.52 12 15.6 1.3
125 5 2 1 30.598 61.196 0.33 5.52 12 13.3 1.0
126 2 3 5 30.709 61.419 0.331 5.48 12 24.2 3.2
127 3 2 5 30.709 61.419 0.331 5.48 12 27.5 4.1
128 3 4 2 30.824 61.648 0.333 5.44 12 7.9 0.3
129 4 3 2 30.824 61.648 0.333 5.44 12 30.6 5.1
130 3 3 4 30.879 61.759 0.333 5.41 12 8.8 0.4
131 2 4 4 31.301 62.601 0.337 5.25 12 50.3 13.3
132 4 2 4 31.301 62.601 0.337 5.25 12 15.9 1.3
133 1 4 5 31.551 63.102 0.34 5.16 12 15.3 1.2
134 4 1 5 31.551 63.102 0.34 5.16 12 46.8 11.3
135 1 0 7 31.661 63.321 0.341 5.12 12 25.8 3.4
136 2 5 2 31.664 63.328 0.341 5.12 12 25.8 3.4
137 5 2 2 31.664 63.328 0.341 5.12 12 50.3 13.0
138 2 2 6 31.671 63.342 0.341 5.12 12 73.7 27.8
139 1 6 0 31.923 63.846 0.343 5.03 6 36.4 3.3
140 6 1 0 31.923 63.846 0.343 5.03 6 8.3 0.2
141 1 3 6 32.086 64.173 0.345 4.98 12 22.3 2.5
142 3 1 6 32.086 64.173 0.345 4.98 12 35.7 6.4
143 6 0 3 32.171 64.342 0.346 4.95 12 11.9 0.7
144 1 6 1 32.273 64.545 0.347 4.91 12 13.5 0.9
145 6 1 1 32.273 64.545 0.347 4.91 12 17.1 1.4
146 1 1 7 32.489 64.978 0.349 4.84 12 7.4 0.3
147 1 5 4 32.546 65.092 0.349 4.83 12 36.0 6.3
148 5 1 4 32.546 65.092 0.349 4.83 12 30.7 4.6
149 3 4 3 32.583 65.166 0.35 4.81 12 9.4 0.4
150 4 3 3 32.583 65.166 0.35 4.81 12 40.1 7.8
151 2 0 7 32.899 65.797 0.353 4.72 12 16.3 1.3
152 5 0 5 33.199 66.398 0.355 4.63 12 9.6 0.4
153 1 6 2 33.309 66.618 0.356 4.59 12 40.5 7.5
154 6 1 2 33.309 66.618 0.356 4.59 12 31.1 4.4
155 4 0 6 33.316 66.631 0.357 4.59 12 12.0 0.7
156 2 5 3 33.399 66.798 0.357 4.57 12 47.7 10.4
157 5 2 3 33.399 66.798 0.357 4.57 12 31.9 4.6
158 4 4 0 33.965 67.929 0.363 4.41 6 12.8 0.4
159 3 3 5 34.007 68.015 0.363 4.4 12 57.0 14.3
160 1 2 7 34.113 68.226 0.364 4.37 12 19.7 1.7
161 2 1 7 34.113 68.226 0.364 4.37 12 42.0 7.7
162 4 4 1 34.303 68.606 0.366 4.32 12 27.8 3.3
163 3 5 0 34.365 68.731 0.366 4.3 6 1.1 0.0
164 5 3 0 34.365 68.731 0.366 4.3 6 31.6 2.1
165 7 0 0 34.365 68.731 0.366 4.3 6 17.8 0.7
166 2 4 5 34.408 68.816 0.367 4.29 12 13.1 0.7
167 4 2 5 34.408 68.816 0.367 4.29 12 28.6 3.5
168 2 3 6 34.523 69.045 0.368 4.26 12 30.4 3.9
169 3 2 6 34.523 69.045 0.368 4.26 12 45.8 8.9
170 6 0 4 34.568 69.137 0.368 4.25 12 24.7 2.6
171 3 5 1 34.702 69.404 0.37 4.22 12 22.1 2.1
172 5 3 1 34.702 69.404 0.37 4.22 12 23.3 2.3
173 7 0 1 34.702 69.404 0.37 4.22 12 14.7 0.9
174 3 0 7 34.911 69.822 0.371 4.17 12 4.8 0.1
175 3 4 4 34.966 69.932 0.372 4.15 12 8.8 0.3
176 4 3 4 34.966 69.932 0.372 4.15 12 1.8 0.0
177 1 6 3 35.002 70.004 0.372 4.14 12 4.5 0.1
178 6 1 3 35.002 70.004 0.372 4.14 12 28.7 3.4
179 4 4 2 35.31 70.62 0.375 4.07 12 44.0 7.9
180 1 4 6 35.316 70.633 0.375 4.07 12 9.7 0.4
181 4 1 6 35.316 70.633 0.375 4.07 12 31.0 3.9
182 2 6 0 35.556 71.111 0.377 4.02 6 7.2 0.1
183 6 2 0 35.556 71.111 0.377 4.02 6 16.1 0.5
184 1 5 5 35.598 71.195 0.378 4.01 12 14.0 0.8
185 5 1 5 35.598 71.195 0.378 4.01 12 22.8 2.1
186 3 5 2 35.704 71.408 0.379 3.98 12 21.7 1.9
187 5 3 2 35.704 71.408 0.379 3.98 12 7.3 0.2
188 7 0 2 35.704 71.408 0.379 3.98 12 12.9 0.7
189 2 5 4 35.755 71.511 0.379 3.97 12 9.4 0.4
190 5 2 4 35.755 71.511 0.379 3.97 12 19.9 1.6
191 2 6 1 35.887 71.775 0.381 3.94 12 60.8 14.6
192 6 2 1 35.887 71.775 0.381 3.94 12 44.3 7.7
193 2 2 7 36.093 72.186 0.382 3.9 12 24.7 2.4
194 0 0 8 36.352 72.705 0.385 3.85 2 81.0 4.2
195 1 3 7 36.483 72.967 0.386 3.82 12 26.9 2.8
196 3 1 7 36.483 72.967 0.386 3.82 12 16.7 1.1
197 1 0 8 36.742 73.484 0.388 3.77 12 54.3 11.1
198 2 6 2 36.875 73.751 0.39 3.74 12 44.1 7.3
199 6 2 2 36.875 73.751 0.39 3.74 12 22.3 1.9
200 5 0 6 36.882 73.764 0.39 3.74 12 53.3 10.6
201 4 4 3 36.961 73.923 0.39 3.73 12 57.9 12.5
202 1 6 4 37.313 74.627 0.393 3.66 12 13.8 0.7
203 6 1 4 37.313 74.627 0.393 3.66 12 22.0 1.8
204 3 5 3 37.348 74.697 0.394 3.66 12 27.7 2.8
205 5 3 3 37.348 74.697 0.394 3.66 12 22.0 1.8
206 7 0 3 37.348 74.697 0.394 3.66 12 11.1 0.5
207 1 7 0 37.503 75.007 0.395 3.63 6 36.5 2.4
208 7 1 0 37.503 75.007 0.395 3.63 6 35.0 2.2
209 1 1 8 37.516 75.032 0.395 3.63 12 33.5 4.1
210 6 0 5 37.544 75.089 0.396 3.62 12 11.6 0.5
211 4 0 7 37.646 75.291 0.396 3.6 12 33.3 4.0
212 3 3 6 37.655 75.31 0.397 3.6 12 38.7 5.4
213 1 7 1 37.828 75.657 0.398 3.57 12 38.8 5.4
214 7 1 1 37.828 75.657 0.398 3.57 12 52.4 9.8
215 2 0 8 37.901 75.802 0.399 3.56 12 11.7 0.5
216 3 4 5 37.929 75.859 0.399 3.56 12 15.6 0.9
217 4 3 5 37.929 75.859 0.399 3.56 12 23.9 2.0
218 2 4 6 38.04 76.079 0.4 3.54 12 9.4 0.3
219 4 2 6 38.04 76.079 0.4 3.54 12 14.7 0.8
220 2 6 3 38.501 77.002 0.404 3.46 12 30.1 3.1
221 6 2 3 38.501 77.002 0.404 3.46 12 29.3 3.0
222 2 5 5 38.695 77.391 0.406 3.43 12 19.4 1.3
223 5 2 5 38.695 77.391 0.406 3.43 12 11.3 0.4
224 2 3 7 38.795 77.591 0.407 3.42 12 57.7 11.4
225 3 2 7 38.795 77.591 0.407 3.42 12 31.6 3.4
226 1 7 2 38.798 77.597 0.407 3.42 12 33.2 3.8
227 7 1 2 38.798 77.597 0.407 3.42 12 63.8 13.9
228 4 5 0 39.036 78.072 0.409 3.38 6 21.4 0.8
229 5 4 0 39.036 78.072 0.409 3.38 6 2.6 0.0
230 1 2 8 39.048 78.097 0.409 3.38 12 9.8 0.3
231 2 1 8 39.048 78.097 0.409 3.38 12 10.5 0.4
232 1 5 6 39.186 78.371 0.41 3.36 12 42.7 6.1
233 5 1 6 39.186 78.371 0.41 3.36 12 16.3 0.9
234 4 4 4 39.229 78.459 0.411 3.36 12 30.1 3.0
235 4 5 1 39.357 78.714 0.412 3.34 12 20.4 1.4
236 5 4 1 39.357 78.714 0.412 3.34 12 11.0 0.4
237 1 4 7 39.556 79.112 0.413 3.31 12 19.0 1.2
238 4 1 7 39.556 79.112 0.413 3.31 12 20.0 1.3
239 3 5 4 39.609 79.218 0.414 3.31 12 1.2 0.0
240 5 3 4 39.609 79.218 0.414 3.31 12 7.6 0.2
241 7 0 4 39.609 79.218 0.414 3.31 12 22.0 1.6
242 3 6 0 39.795 79.591 0.415 3.28 6 41.0 2.8
243 6 3 0 39.795 79.591 0.415 3.28 6 103.3 17.5
244 3 0 8 39.808 79.616 0.416 3.28 12 28.7 2.7
245 3 6 1 40.115 80.23 0.418 3.24 12 40.7 5.4
246 6 3 1 40.115 80.23 0.418 3.24 12 21.3 1.5
247 8 0 0 40.174 80.348 0.419 3.23 6 23.3 0.9
248 1 6 5 40.214 80.428 0.419 3.23 12 10.3 0.3
249 6 1 5 40.214 80.428 0.419 3.23 12 12.5 0.5
250 4 5 2 40.316 80.632 0.42 3.22 12 10.2 0.3
251 5 4 2 40.316 80.632 0.42 3.22 12 37.2 4.4
252 1 7 3 40.4 80.8 0.421 3.21 12 7.3 0.2
253 7 1 3 40.4 80.8 0.421 3.21 12 23.3 1.7
254 8 0 1 40.493 80.985 0.422 3.2 12 31.2 3.1
255 2 6 4 40.743 81.486 0.424 3.17 12 28.3 2.5
256 6 2 4 40.743 81.486 0.424 3.17 12 23.8 1.8
257 2 2 8 40.94 81.881 0.425 3.14 12 22.8 1.6
258 5 0 7 41.067 82.134 0.426 3.13 12 12.8 0.5
259 3 6 2 41.07 82.14 0.426 3.13 12 46.7 6.8
260 6 3 2 41.07 82.14 0.426 3.13 12 32.1 3.2
261 6 0 6 41.076 82.152 0.427 3.13 12 18.7 1.1
262 2 7 0 41.304 82.608 0.428 3.11 6 17.0 0.4
263 7 2 0 41.304 82.608 0.428 3.11 6 9.1 0.1
264 1 3 8 41.316 82.633 0.429 3.1 12 12.9 0.5
265 3 1 8 41.316 82.633 0.429 3.1 12 9.9 0.3
266 8 0 2 41.446 82.891 0.43 3.09 12 10.1 0.3
267 3 4 6 41.452 82.904 0.43 3.09 12 28.0 2.4
268 4 3 6 41.452 82.904 0.43 3.09 12 33.2 3.4
269 2 7 1 41.621 83.242 0.431 3.07 12 35.1 3.8
270 7 2 1 41.621 83.242 0.431 3.07 12 29.6 2.7
271 3 3 7 41.818 83.636 0.433 3.06 12 47.5 6.9
272 4 5 3 41.904 83.808 0.434 3.05 12 6.9 0.1
273 5 4 3 41.904 83.808 0.434 3.05 12 30.6 2.9
274 4 4 5 42.094 84.188 0.435 3.03 12 19.3 1.1
275 2 4 7 42.192 84.385 0.436 3.02 12 22.6 1.5
276 4 2 7 42.192 84.385 0.436 3.02 12 55.8 9.4
277 1 0 9 42.199 84.397 0.436 3.02 12 10.5 0.3
278 2 5 6 42.202 84.403 0.436 3.02 12 41.9 5.3
279 5 2 6 42.202 84.403 0.436 3.02 12 55.9 9.4
280 4 0 8 42.441 84.882 0.438 3.0 12 29.9 2.7
281 3 5 5 42.468 84.937 0.438 3.0 12 15.7 0.7
282 5 3 5 42.468 84.937 0.438 3.0 12 20.9 1.3
283 7 0 5 42.468 84.937 0.438 3.0 12 18.7 1.1
284 2 7 2 42.57 85.139 0.439 2.99 12 24.0 1.7
285 7 2 2 42.57 85.139 0.439 2.99 12 18.4 1.0
286 1 7 4 42.619 85.237 0.44 2.98 12 10.7 0.3
287 7 1 4 42.619 85.237 0.44 2.98 12 10.1 0.3
288 3 6 3 42.652 85.305 0.44 2.98 12 23.7 1.7
289 6 3 3 42.652 85.305 0.44 2.98 12 2.9 0.0
290 1 1 9 42.946 85.893 0.442 2.96 12 0.8 0.0
291 8 0 3 43.026 86.052 0.443 2.95 12 12.2 0.4
292 1 5 7 43.314 86.627 0.445 2.93 12 33.6 3.3
293 5 1 7 43.314 86.627 0.445 2.93 12 10.0 0.3
294 2 0 9 43.32 86.64 0.445 2.93 12 5.9 0.1
295 1 8 0 43.549 87.098 0.447 2.91 6 53.7 4.2
296 8 1 0 43.549 87.098 0.447 2.91 6 4.1 0.0
297 2 3 8 43.561 87.123 0.447 2.91 12 8.4 0.2
298 3 2 8 43.561 87.123 0.447 2.91 12 27.7 2.2
299 2 6 5 43.589 87.178 0.448 2.91 12 51.2 7.6
300 6 2 5 43.589 87.178 0.448 2.91 12 46.5 6.3
301 1 6 6 43.696 87.392 0.448 2.9 12 1.9 0.0
302 6 1 6 43.696 87.392 0.448 2.9 12 17.6 0.9
303 1 8 1 43.864 87.728 0.45 2.89 12 21.0 1.3
304 8 1 1 43.864 87.728 0.45 2.89 12 24.8 1.8
305 4 5 4 44.111 88.223 0.452 2.88 12 29.1 2.4
306 5 4 4 44.111 88.223 0.452 2.88 12 37.8 4.1
307 2 7 3 44.145 88.29 0.452 2.88 12 46.4 6.2
308 7 2 3 44.145 88.29 0.452 2.88 12 28.9 2.4
309 5 5 0 44.295 88.59 0.453 2.87 6 57.0 4.7
310 1 4 8 44.307 88.614 0.453 2.87 12 64.4 11.9
311 4 1 8 44.307 88.614 0.453 2.87 12 44.8 5.7
312 1 2 9 44.438 88.877 0.454 2.86 12 45.9 6.0
313 2 1 9 44.438 88.877 0.454 2.86 12 33.8 3.3
314 5 5 1 44.609 89.219 0.456 2.85 12 18.3 1.0
315 4 6 0 44.667 89.335 0.456 2.85 6 4.9 0.0
316 6 4 0 44.667 89.335 0.456 2.85 6 17.6 0.4
317 1 8 2 44.808 89.616 0.457 2.84 12 23.4 1.6
318 8 1 2 44.808 89.616 0.457 2.84 12 23.6 1.6
319 3 6 4 44.857 89.714 0.458 2.84 12 4.1 0.0
320 6 3 4 44.857 89.714 0.458 2.84 12 60.0 10.2
321 4 6 1 44.982 89.964 0.459 2.83 12 10.4 0.3
322 6 4 1 44.982 89.964 0.459 2.83 12 16.5 0.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 0 4.625 9.251 9.55226 1133.7 100.0 100.0 5.6
2 1 0 1 6.287 12.574 7.03387 66.1 5.8 5.8 5.6
3 1 1 0 8.029 16.058 5.515 332.3 29.3 29.2 5.6
4 0 0 2 8.522 17.044 5.198 18.8 1.7 1.6 5.6
5 1 1 1 9.097 18.194 4.87191 93.5 8.2 8.2 5.6
6 2 0 0 9.281 18.562 4.77613 30.4 2.7 2.7 5.6
7 1 0 2 9.713 19.425 4.56578 200.2 17.7 17.6 5.6
8 2 0 1 10.223 20.446 4.34002 38.6 3.4 3.4 5.6
9 1 1 2 11.75 23.499 3.78265 437.6 38.6 38.3 5.6
10 1 2 0 12.319 24.637 3.61041 16.9 1.5 1.5 5.6
11 2 0 2 12.651 25.303 3.51693 167.2 14.7 14.6 5.6
12 1 2 1 13.053 26.106 3.41059 258.5 22.8 22.6 5.6
13 1 0 3 13.677 27.355 3.2576 35.5 3.1 3.1 5.6
14 3 0 0 14.0 27.999 3.18409 111.1 9.8 9.7 5.6
15 1 1 3 15.22 30.439 2.93417 42.9 3.8 3.7 5.6
16 2 2 0 16.221 32.442 2.7575 18.9 1.7 1.6 5.6
17 3 0 2 16.481 32.962 2.71517 287.6 25.4 25.0 5.6
18 3 1 0 16.903 33.805 2.64932 26.1 2.3 2.3 5.7
19 0 0 4 17.24 34.48 2.599 90.4 8.0 7.8 5.7
20 3 1 1 17.46 34.92 2.56727 102.3 9.0 8.9 5.7
21 2 1 3 17.945 35.89 2.50008 320.3 28.2 27.7 5.7
22 1 3 2 19.046 38.093 2.36041 54.2 4.8 4.7 5.7
23 2 0 4 19.719 39.439 2.28289 31.5 2.8 2.7 5.7
24 2 3 0 20.579 41.158 2.19144 52.2 4.6 4.5 5.7
25 4 0 2 20.791 41.583 2.17001 37.2 3.3 3.2 5.7
26 2 2 3 20.915 41.831 2.15772 275.3 24.3 23.7 5.7
27 3 2 1 21.052 42.105 2.14432 101.2 8.9 8.7 5.7
28 3 1 3 21.468 42.936 2.1047 155.6 13.7 13.4 5.7
29 1 4 0 21.687 43.374 2.08447 22.2 2.0 1.9 5.7
30 1 0 5 22.281 44.561 2.03163 19.5 1.7 1.7 5.7
31 3 2 2 22.424 44.848 2.01932 52.1 4.6 4.5 5.7
32 4 0 3 23.062 46.124 1.96637 16.1 1.4 1.4 5.7
33 1 1 5 23.324 46.647 1.94553 29.0 2.6 2.5 5.7
34 1 4 2 23.462 46.924 1.93471 48.7 4.3 4.2 5.7
35 5 0 0 23.778 47.556 1.91045 80.9 7.1 6.9 5.7
36 1 3 4 24.53 49.061 1.85531 18.7 1.7 1.6 5.7
37 3 3 1 25.183 50.366 1.81025 62.6 5.5 5.3 5.8
38 2 1 5 25.31 50.619 1.80178 48.6 4.3 4.1 5.8
39 5 0 2 25.44 50.88 1.79317 15.0 1.3 1.3 5.8
40 4 2 1 25.663 51.327 1.77859 33.5 3.0 2.9 5.8
41 4 0 4 25.979 51.958 1.75847 14.0 1.2 1.2 5.8
42 3 3 2 26.388 52.775 1.73314 67.0 5.9 5.7 5.8
43 1 0 6 26.86 53.721 1.70485 30.0 2.6 2.5 5.8
44 5 1 1 27.068 54.136 1.69274 16.6 1.5 1.4 5.8
45 1 1 6 27.774 55.548 1.65301 27.0 2.4 2.3 5.8
46 1 3 5 28.095 56.19 1.63564 38.2 3.4 3.2 5.8
47 1 5 2 28.216 56.432 1.62919 23.9 2.1 2.0 5.8
48 1 4 4 28.275 56.55 1.62609 74.2 6.5 6.3 5.8
49 6 0 0 28.936 57.872 1.59204 38.6 3.4 3.3 5.8
50 3 4 0 29.374 58.748 1.57038 11.4 1.0 1.0 5.8
51 4 3 1 29.74 59.481 1.55277 21.8 1.9 1.8 5.8
52 5 0 4 30.027 60.053 1.53932 62.9 5.5 5.3 5.8
53 2 4 4 31.301 62.601 1.48265 14.6 1.3 1.2 5.8
54 4 1 5 31.551 63.102 1.47208 12.5 1.1 1.0 5.9
55 2 2 6 31.671 63.342 1.46709 47.6 4.2 4.0 5.9
56 1 6 2 33.309 66.618 1.40267 12.6 1.1 1.1 5.9
57 2 5 3 33.399 66.798 1.39933 15.1 1.3 1.3 5.9
58 3 3 5 34.007 68.015 1.37722 14.3 1.3 1.2 5.9
59 3 2 6 34.523 69.045 1.35916 12.9 1.1 1.1 5.9
60 4 4 2 35.31 70.62 1.33267 12.2 1.1 1.0 5.9
61 2 6 1 35.887 71.775 1.31404 22.3 2.0 1.8 5.9
62 5 0 6 36.882 73.764 1.28344 19.8 1.7 1.6 6.0
63 4 4 3 36.961 73.923 1.28108 12.5 1.1 1.0 6.0
64 7 1 1 37.828 75.657 1.25596 15.2 1.3 1.2 6.0
65 7 1 2 38.798 77.597 1.22933 32.5 2.9 2.6 6.0
66 6 3 0 39.795 79.591 1.20347 23.0 2.0 1.9 6.0
67 5 2 6 42.202 84.403 1.14669 26.0 2.3 2.1 6.1
68 2 6 5 43.589 87.178 1.11719 13.9 1.2 1.1 6.2
69 4 1 8 44.307 88.614 1.10276 22.3 2.0 1.8 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)
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