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
4, syn, at 301'K
Ca(3)Si(OH)(6)CO(3)SO(4).12H(2)O
Hexagonal P 6(3) Z = 2
P6(3)
3 .8 .12
Ref.Str.:
Gatta G.D., McIntyre G.J., Swanson J.G., Jacobsen S.D. (2012)
* Amer. Mineral., 97, 1060-1069
R: A single-crystal neutron diffraction study. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.0545 alpha = 90.0
b = 11.0545 beta = 90.0
c = 10.4131 gamma = 120.0
Unit cell volume (cub. angs.) = 1102.02
Molar volume ( cub.cm/mol.) = 331.89
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1951 0.9885 0.2528 0.0 Ca = 1.00
2 0.0 0.0 0.0054 0.0 Si = 1.00
3 0.3333 0.6667 0.4643 0.0 C = 1.00
4 0.3333 0.6667 0.9846 0.0 S = 1.00
5 0.3916 0.2286 0.2544 0.0 O = 1.00
6 0.2616 0.403 0.2541 0.0 O = 1.00
7 0.0026 0.341 0.0743 0.0 O = 1.00
8 0.024 0.3471 0.4342 0.0 O = 1.00
9 0.2012 0.623 0.4606 0.0 O = 1.00
10 0.1926 0.6239 0.034 0.0 O = 1.00
11 0.1304 0.1254 0.1073 0.0 O = 1.00
12 0.1308 0.1243 0.3991 0.0 O = 1.00
13 0.3333 0.6667 0.8468 0.0 O = 1.00
14 0.2137 0.1938 0.0616 0.0 H = 1.00
15 0.2096 0.196 0.4442 0.0 H = 1.00
16 0.3663 0.3 0.2532 0.0 H = 1.00
17 0.4885 0.2706 0.2751 0.0 H = 1.00
18 0.3008 0.466 0.1793 0.0 H = 1.00
19 0.2963 0.4625 0.3288 0.0 H = 1.00
20 0.0731 0.4351 0.0578 0.0 H = 1.00
21 0.9147 0.3364 0.0493 0.0 H = 1.00
22 0.0994 0.4478 0.4456 0.0 H = 1.00
23 0.9379 0.3489 0.4562 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1951 0.9885 0.2528
2 2 0.0 0.0 0.0054
3 3 0.3333 0.6667 0.4643
4 4 0.3333 0.6667 0.9846
5 5 0.3916 0.2286 0.2544
6 6 0.2616 0.403 0.2541
7 7 0.0026 0.341 0.0743
8 8 0.024 0.3471 0.4342
9 9 0.2012 0.623 0.4606
10 10 0.1926 0.6239 0.034
11 11 0.1304 0.1254 0.1073
12 12 0.1308 0.1243 0.3991
13 13 0.3333 0.6667 0.8468
14 14 0.2137 0.1938 0.0616
15 15 0.2096 0.196 0.4442
16 16 0.3663 0.3 0.2532
17 17 0.4885 0.2706 0.2751
18 18 0.3008 0.466 0.1793
19 19 0.2963 0.4625 0.3288
20 20 0.0731 0.4351 0.0578
21 21 0.9147 0.3364 0.0493
22 22 0.0994 0.4478 0.4456
23 23 0.9379 0.3489 0.4562
24 1 0.0115 0.2066 0.2528
25 1 0.7934 0.8049 0.2528
26 5 0.7714 0.163 0.2544
27 5 0.837 0.6084 0.2544
28 6 0.597 0.8586 0.2541
29 6 0.1414 0.7384 0.2541
30 7 0.659 0.6616 0.0743
31 7 0.3384 0.9974 0.0743
32 8 0.6529 0.6769 0.4342
33 8 0.3231 0.976 0.4342
34 9 0.377 0.5782 0.4606
35 9 0.4218 0.7988 0.4606
36 10 0.3761 0.5687 0.034
37 10 0.4313 0.8074 0.034
38 11 0.8746 0.005 0.1073
39 11 0.995 0.8696 0.1073
40 12 0.8757 0.0065 0.3991
41 12 0.9935 0.8692 0.3991
42 14 0.8062 0.0199 0.0616
43 14 0.9801 0.7863 0.0616
44 15 0.804 0.0136 0.4442
45 15 0.9864 0.7904 0.4442
46 16 0.7 0.0663 0.2532
47 16 0.9337 0.6337 0.2532
48 17 0.7294 0.2179 0.2751
49 17 0.7821 0.5115 0.2751
50 18 0.534 0.8348 0.1793
51 18 0.1652 0.6992 0.1793
52 19 0.5375 0.8338 0.3288
53 19 0.1662 0.7037 0.3288
54 20 0.5649 0.638 0.0578
55 20 0.362 0.9269 0.0578
56 21 0.6636 0.5783 0.0493
57 21 0.4217 0.0853 0.0493
58 22 0.5522 0.6516 0.4456
59 22 0.3484 0.9006 0.4456
60 23 0.6511 0.589 0.4562
61 23 0.411 0.0621 0.4562
62 1 0.8049 0.0115 0.7528
63 2 0.0 0.0 0.5054
64 3 0.6667 0.3333 0.9643
65 4 0.6667 0.3333 0.4846
66 5 0.6084 0.7714 0.7544
67 6 0.7384 0.597 0.7541
68 7 0.9974 0.659 0.5743
69 8 0.976 0.6529 0.9342
70 9 0.7988 0.377 0.9606
71 10 0.8074 0.3761 0.534
72 11 0.8696 0.8746 0.6073
73 12 0.8692 0.8757 0.8991
74 13 0.6667 0.3333 0.3468
75 14 0.7863 0.8062 0.5616
76 15 0.7904 0.804 0.9442
77 16 0.6337 0.7 0.7532
78 17 0.5115 0.7294 0.7751
79 18 0.6992 0.534 0.6793
80 19 0.7037 0.5375 0.8288
81 20 0.9269 0.5649 0.5578
82 21 0.0853 0.6636 0.5493
83 22 0.9006 0.5522 0.9456
84 23 0.0621 0.6511 0.9562
85 1 0.9885 0.7934 0.7528
86 1 0.2066 0.1951 0.7528
87 5 0.2286 0.837 0.7544
88 5 0.163 0.3916 0.7544
89 6 0.403 0.1414 0.7541
90 6 0.8586 0.2616 0.7541
91 7 0.341 0.3384 0.5743
92 7 0.6616 0.0026 0.5743
93 8 0.3471 0.3231 0.9342
94 8 0.6769 0.024 0.9342
95 9 0.623 0.4218 0.9606
96 9 0.5782 0.2012 0.9606
97 10 0.6239 0.4313 0.534
98 10 0.5687 0.1926 0.534
99 11 0.1254 0.995 0.6073
100 11 0.005 0.1304 0.6073
101 12 0.1243 0.9935 0.8991
102 12 0.0065 0.1308 0.8991
103 14 0.1938 0.9801 0.5616
104 14 0.0199 0.2137 0.5616
105 15 0.196 0.9864 0.9442
106 15 0.0136 0.2096 0.9442
107 16 0.3 0.9337 0.7532
108 16 0.0663 0.3663 0.7532
109 17 0.2706 0.7821 0.7751
110 17 0.2179 0.4885 0.7751
111 18 0.466 0.1652 0.6793
112 18 0.8348 0.3008 0.6793
113 19 0.4625 0.1662 0.8288
114 19 0.8338 0.2963 0.8288
115 20 0.4351 0.362 0.5578
116 20 0.638 0.0731 0.5578
117 21 0.3364 0.4217 0.5493
118 21 0.5783 0.9147 0.5493
119 22 0.4478 0.3484 0.9456
120 22 0.6516 0.0994 0.9456
121 23 0.3489 0.411 0.9562
122 23 0.589 0.9379 0.9562
X-ray density (g/cm cub.) = 1.88
MU (1/cm) = 86.479 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
2.4491 5
2.4859 11
2.4793 12
2.521 6
2.4122 7
2.4052 8
2.4512 11
2.4672 12
2 Si 2.1 6
1.7684 11
1.7684 11
1.7684 11
1.7937 12
1.7936 12
1.7937 12
3 C 1.872 3
1.2895 9
1.2897 9
1.2896 9
4 S 1.98 4
1.474 10
1.4349 13
1.4742 10
1.4741 10
5 O 3.264 6
2.9245 6
2.9481 11
2.9304 12
2.982 7
3.1244 8
2.827 13
6 O 3.264 7
2.9245 5
3.1954 7
3.029 8
3.067 11
3.0672 12
2.7443 9
2.8092 10
7 O 3.264 5
3.1954 6
2.7927 10
2.982 5
2.7445 9
2.9714 12
8 O 3.264 6
3.029 6
2.6908 9
3.2406 12
3.1244 5
2.7719 10
2.9203 11
9 O 3.264 5
2.6908 8
2.7443 6
2.2327 9
2.2327 9
2.7445 7
10 O 3.264 6
2.7927 7
2.3892 13
2.8092 6
2.3928 10
2.3928 10
2.7719 8
11 O 3.264 8
2.9481 5
3.067 6
3.0386 12
2.4503 11
2.4503 11
2.9204 8
2.5946 12
2.5811 12
12 O 3.264 9
2.9304 5
3.0672 6
3.2406 8
3.0386 11
2.4446 12
2.4446 12
2.9715 7
2.5809 11
2.5948 11
13 O 3.264 6
2.3892 10
2.3893 10
2.3892 10
2.827 5
2.827 5
2.827 5
14 H 1.632 1
0.9746 11
15 H 1.632 1
0.9577 12
16 H 1.632 1
0.9603 5
17 H 1.632 1
0.955 5
18 H 1.632 1
0.9888 6
19 H 1.632 1
0.9657 6
20 H 1.632 1
0.953 7
21 H 1.632 1
0.9824 7
22 H 1.632 1
1.01 8
23 H 1.632 1
0.9888 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 4.615 9.23 0.052 305.96 6 83.9 1063.1
2 1 0 1 6.275 12.549 0.071 164.46 12 21.9 78.0
3 1 1 0 8.011 16.022 0.09 100.03 6 83.0 340.5
4 0 0 2 8.508 17.016 0.096 88.44 2 42.1 25.9
5 1 1 1 9.078 18.156 0.102 77.41 12 34.7 91.9
6 2 0 0 9.26 18.521 0.104 74.31 6 30.1 33.3
7 1 0 2 9.695 19.391 0.109 67.6 12 55.9 209.0
8 2 0 1 10.201 20.403 0.115 60.85 12 27.5 45.3
9 1 1 2 11.727 23.454 0.132 45.53 12 99.4 444.4
10 1 2 0 12.291 24.582 0.138 41.26 6 29.3 17.6
11 2 1 0 12.291 24.582 0.138 41.26 6 7.5 1.1
12 2 0 2 12.626 25.253 0.142 38.99 12 66.9 172.3
13 1 2 1 13.024 26.048 0.146 36.52 12 71.4 184.2
14 2 1 1 13.024 26.048 0.146 36.52 12 47.7 82.0
15 1 0 3 13.654 27.307 0.153 33.05 12 34.4 38.7
16 3 0 0 13.968 27.936 0.157 31.49 6 86.2 115.7
17 3 0 1 14.623 29.246 0.164 28.56 12 19.0 10.2
18 1 2 2 15.025 30.05 0.168 26.95 12 5.3 0.7
19 2 1 2 15.025 30.05 0.168 26.95 12 16.3 7.1
20 1 1 3 15.192 30.383 0.17 26.32 12 41.4 44.5
21 2 0 3 15.91 31.819 0.178 23.83 12 14.5 4.9
22 2 2 0 16.184 32.368 0.181 22.97 6 42.7 20.7
23 3 0 2 16.446 32.892 0.184 22.18 12 118.2 306.4
24 2 2 1 16.76 33.521 0.187 21.29 12 16.4 5.6
25 1 3 0 16.864 33.728 0.188 21.0 6 23.6 5.8
26 3 1 0 16.864 33.728 0.188 21.0 6 46.6 22.5
27 0 0 4 17.211 34.422 0.192 20.09 2 173.6 99.7
28 1 3 1 17.421 34.841 0.194 19.57 12 43.6 36.8
29 3 1 1 17.421 34.841 0.194 19.57 12 62.6 75.7
30 1 0 4 17.856 35.713 0.199 18.54 12 12.4 2.8
31 1 2 3 17.909 35.819 0.2 18.42 12 83.9 128.1
32 2 1 3 17.909 35.819 0.2 18.42 12 109.9 219.7
33 2 2 2 18.394 36.788 0.205 17.37 12 24.1 9.9
34 4 0 0 18.774 37.548 0.209 16.61 6 18.7 2.9
35 1 3 2 19.005 38.01 0.211 16.16 12 52.2 43.5
36 3 1 2 19.005 38.01 0.211 16.16 12 35.8 20.5
37 1 1 4 19.091 38.181 0.212 16.0 12 15.9 4.0
38 3 0 3 19.141 38.281 0.213 15.91 12 5.1 0.4
39 4 0 1 19.283 38.566 0.214 15.65 12 10.5 1.7
40 2 0 4 19.683 39.366 0.219 14.96 12 48.9 35.3
41 2 3 0 20.531 41.062 0.228 13.62 6 82.3 45.6
42 3 2 0 20.531 41.062 0.228 13.62 6 45.3 13.8
43 4 0 2 20.745 41.491 0.23 13.3 12 55.6 40.7
44 2 2 3 20.872 41.743 0.231 13.13 12 152.6 302.1
45 2 3 1 21.004 42.008 0.233 12.94 12 32.1 13.2
46 3 2 1 21.004 42.008 0.233 12.94 12 88.4 100.0
47 1 2 4 21.377 42.755 0.237 12.44 12 10.2 1.3
48 2 1 4 21.377 42.755 0.237 12.44 12 15.7 3.0
49 1 3 3 21.423 42.846 0.237 12.38 12 75.9 70.5
50 3 1 3 21.423 42.846 0.237 12.38 12 91.0 101.3
51 1 4 0 21.636 43.273 0.239 12.11 6 60.8 22.1
52 4 1 0 21.636 43.273 0.239 12.11 6 21.9 2.9
53 1 4 1 22.09 44.18 0.244 11.56 12 18.0 3.7
54 4 1 1 22.09 44.18 0.244 11.56 12 21.0 5.0
55 1 0 5 22.242 44.483 0.246 11.38 12 46.6 24.4
56 2 3 2 22.374 44.747 0.247 11.23 12 16.2 2.9
57 3 2 2 22.374 44.747 0.247 11.23 12 72.2 57.8
58 3 0 4 22.449 44.897 0.248 11.14 12 7.4 0.6
59 4 0 3 23.012 46.025 0.254 10.54 12 42.0 18.4
60 1 1 5 23.281 46.562 0.257 10.26 12 55.6 31.3
61 1 4 2 23.409 46.817 0.258 10.14 12 69.3 48.0
62 4 1 2 23.409 46.817 0.258 10.14 12 28.8 8.3
63 5 0 0 23.722 47.444 0.261 9.84 6 140.8 96.3
64 2 0 5 23.788 47.576 0.262 9.77 12 23.8 5.5
65 2 2 4 23.985 47.969 0.264 9.59 12 29.6 8.3
66 5 0 1 24.145 48.289 0.266 9.45 12 23.4 5.1
67 1 3 4 24.48 48.96 0.269 9.16 12 45.5 18.7
68 3 1 4 24.48 48.96 0.269 9.16 12 18.9 3.2
69 2 3 3 24.521 49.042 0.269 9.12 12 17.2 2.7
70 3 2 3 24.521 49.042 0.269 9.12 12 19.3 3.4
71 3 3 0 24.714 49.427 0.271 8.96 6 29.0 3.7
72 3 3 1 25.124 50.248 0.276 8.63 12 92.5 73.0
73 2 4 0 25.198 50.397 0.276 8.57 6 39.8 6.7
74 4 2 0 25.198 50.397 0.276 8.57 6 8.9 0.3
75 1 2 5 25.261 50.523 0.277 8.53 12 53.7 24.3
76 2 1 5 25.261 50.523 0.277 8.53 12 59.7 30.0
77 5 0 2 25.381 50.763 0.278 8.43 12 45.0 16.9
78 1 4 3 25.489 50.979 0.279 8.35 12 27.0 6.0
79 4 1 3 25.489 50.979 0.279 8.35 12 10.6 0.9
80 2 4 1 25.603 51.206 0.281 8.27 12 34.9 9.9
81 4 2 1 25.603 51.206 0.281 8.27 12 56.4 26.0
82 4 0 4 25.924 51.849 0.284 8.04 12 44.2 15.5
83 3 0 5 26.21 52.419 0.287 7.84 12 32.5 8.2
84 3 3 2 26.326 52.653 0.288 7.76 12 75.6 43.8
85 0 0 6 26.349 52.697 0.288 7.75 2 164.2 34.4
86 1 5 0 26.614 53.228 0.291 7.57 6 49.8 9.3
87 5 1 0 26.614 53.228 0.291 7.57 6 13.5 0.7
88 2 4 2 26.79 53.58 0.293 7.46 12 24.7 4.5
89 4 2 2 26.79 53.58 0.293 7.46 12 9.3 0.6
90 1 0 6 26.812 53.624 0.293 7.44 12 64.4 30.5
91 1 5 1 27.004 54.007 0.295 7.32 12 23.3 3.9
92 5 1 1 27.004 54.007 0.295 7.32 12 49.4 17.7
93 2 3 4 27.314 54.627 0.298 7.14 12 11.2 0.9
94 3 2 4 27.314 54.627 0.298 7.14 12 1.9 0.0
95 5 0 3 27.351 54.703 0.298 7.11 12 13.8 1.3
96 2 2 5 27.589 55.178 0.301 6.98 12 3.2 0.1
97 1 1 6 27.723 55.446 0.302 6.9 12 69.6 33.0
98 1 3 5 28.038 56.076 0.305 6.72 12 59.2 23.3
99 3 1 5 28.038 56.076 0.305 6.72 12 60.1 24.0
100 1 5 2 28.15 56.3 0.306 6.66 12 49.6 16.2
101 5 1 2 28.15 56.3 0.306 6.66 12 41.2 11.2
102 2 0 6 28.171 56.342 0.306 6.65 12 27.7 5.1
103 1 4 4 28.213 56.427 0.307 6.63 12 91.4 54.7
104 4 1 4 28.213 56.427 0.307 6.63 12 67.3 29.6
105 3 3 3 28.251 56.501 0.307 6.61 12 6.8 0.3
106 2 4 3 28.693 57.386 0.312 6.38 12 22.5 3.2
107 4 2 3 28.693 57.386 0.312 6.38 12 13.7 1.2
108 6 0 0 28.866 57.731 0.313 6.3 6 123.5 47.4
109 6 0 1 29.235 58.47 0.317 6.12 12 1.5 0.0
110 3 4 0 29.302 58.605 0.318 6.09 6 53.5 8.6
111 4 3 0 29.302 58.605 0.318 6.09 6 41.5 5.2
112 4 0 5 29.359 58.718 0.318 6.06 12 11.5 0.8
113 1 2 6 29.488 58.976 0.32 6.0 12 9.7 0.6
114 2 1 6 29.488 58.976 0.32 6.0 12 23.9 3.4
115 3 4 1 29.668 59.336 0.321 5.92 12 24.1 3.4
116 4 3 1 29.668 59.336 0.321 5.92 12 61.4 22.1
117 5 0 4 29.96 59.92 0.324 5.79 12 119.7 82.0
118 1 5 3 29.996 59.991 0.325 5.78 12 26.0 3.9
119 5 1 3 29.996 59.991 0.325 5.78 12 22.5 2.9
120 2 5 0 30.164 60.327 0.326 5.7 6 2.1 0.0
121 5 2 0 30.164 60.327 0.326 5.7 6 11.7 0.4
122 6 0 2 30.326 60.652 0.328 5.64 12 35.3 6.9
123 3 0 6 30.346 60.693 0.328 5.63 12 28.8 4.6
124 2 5 1 30.523 61.046 0.33 5.56 12 20.0 2.2
125 5 2 1 30.523 61.046 0.33 5.56 12 13.3 1.0
126 2 3 5 30.644 61.288 0.331 5.51 12 27.6 4.1
127 3 2 5 30.644 61.288 0.331 5.51 12 32.8 5.9
128 3 4 2 30.75 61.5 0.332 5.46 12 10.9 0.6
129 4 3 2 30.75 61.5 0.332 5.46 12 34.2 6.3
130 3 3 4 30.81 61.62 0.332 5.44 12 5.9 0.2
131 2 4 4 31.23 62.46 0.337 5.28 12 58.7 17.9
132 4 2 4 31.23 62.46 0.337 5.28 12 18.4 1.8
133 1 4 5 31.483 62.967 0.339 5.19 12 16.9 1.5
134 4 1 5 31.483 62.967 0.339 5.19 12 56.3 16.3
135 2 5 2 31.587 63.175 0.34 5.15 12 25.5 3.3
136 5 2 2 31.587 63.175 0.34 5.15 12 57.2 16.6
137 1 0 7 31.602 63.205 0.34 5.14 12 32.0 5.2
138 2 2 6 31.607 63.214 0.34 5.14 12 80.1 32.6
139 1 6 0 31.844 63.688 0.342 5.06 6 38.9 3.8
140 6 1 0 31.844 63.688 0.342 5.06 6 13.1 0.4
141 1 3 6 32.021 64.042 0.344 5.0 12 25.6 3.2
142 3 1 6 32.021 64.042 0.344 5.0 12 39.9 7.9
143 6 0 3 32.095 64.19 0.345 4.97 12 15.3 1.1
144 1 6 1 32.193 64.386 0.346 4.94 12 19.5 1.9
145 6 1 1 32.193 64.386 0.346 4.94 12 15.5 1.2
146 1 1 7 32.427 64.855 0.348 4.86 12 7.3 0.3
147 1 5 4 32.471 64.943 0.348 4.85 12 39.2 7.4
148 5 1 4 32.471 64.943 0.348 4.85 12 35.8 6.2
149 3 4 3 32.505 65.011 0.349 4.84 12 9.4 0.4
150 4 3 3 32.505 65.011 0.349 4.84 12 44.2 9.3
151 2 0 7 32.836 65.672 0.352 4.73 12 18.9 1.7
152 5 0 5 33.126 66.252 0.355 4.65 12 10.0 0.5
153 1 6 2 33.227 66.454 0.356 4.62 12 49.9 11.4
154 6 1 2 33.227 66.454 0.356 4.62 12 35.8 5.8
155 4 0 6 33.246 66.493 0.356 4.61 12 12.9 0.8
156 2 5 3 33.319 66.637 0.357 4.59 12 58.4 15.5
157 5 2 3 33.319 66.637 0.357 4.59 12 43.2 8.5
158 4 4 0 33.879 67.758 0.362 4.43 6 13.2 0.4
159 3 3 5 33.932 67.863 0.362 4.42 12 67.9 20.1
160 1 2 7 34.046 68.092 0.363 4.39 12 22.6 2.2
161 2 1 7 34.046 68.092 0.363 4.39 12 49.1 10.4
162 4 4 1 34.217 68.434 0.365 4.34 12 34.3 5.0
163 3 5 0 34.279 68.557 0.366 4.32 6 1.7 0.0
164 5 3 0 34.279 68.557 0.366 4.32 6 38.5 3.2
165 7 0 0 34.279 68.557 0.366 4.32 6 17.9 0.7
166 2 4 5 34.331 68.662 0.366 4.31 12 15.0 1.0
167 4 2 5 34.331 68.662 0.366 4.31 12 31.1 4.1
168 2 3 6 34.449 68.899 0.367 4.28 12 37.0 5.8
169 3 2 6 34.449 68.899 0.367 4.28 12 53.4 12.0
170 6 0 4 34.487 68.974 0.368 4.27 12 23.7 2.4
171 3 5 1 34.615 69.229 0.369 4.24 12 25.7 2.8
172 5 3 1 34.615 69.229 0.369 4.24 12 27.1 3.1
173 7 0 1 34.615 69.229 0.369 4.24 12 14.6 0.9
174 3 0 7 34.841 69.682 0.371 4.18 12 7.5 0.2
175 3 4 4 34.883 69.767 0.371 4.17 12 10.4 0.4
176 4 3 4 34.883 69.767 0.371 4.17 12 1.9 0.0
177 1 6 3 34.916 69.833 0.372 4.16 12 4.2 0.1
178 6 1 3 34.916 69.833 0.372 4.16 12 32.3 4.3
179 4 4 2 35.222 70.443 0.374 4.09 12 52.0 10.9
180 1 4 6 35.24 70.481 0.375 4.09 12 9.8 0.4
181 4 1 6 35.24 70.481 0.375 4.09 12 35.8 5.2
182 2 6 0 35.465 70.93 0.377 4.04 6 11.3 0.3
183 6 2 0 35.465 70.93 0.377 4.04 6 19.9 0.8
184 1 5 5 35.516 71.033 0.377 4.02 12 16.4 1.1
185 5 1 5 35.516 71.033 0.377 4.02 12 28.3 3.2
186 3 5 2 35.614 71.229 0.378 4.0 12 24.2 2.3
187 5 3 2 35.614 71.229 0.378 4.0 12 12.7 0.6
188 7 0 2 35.614 71.229 0.378 4.0 12 12.4 0.6
189 2 5 4 35.67 71.34 0.379 3.99 12 8.5 0.3
190 5 2 4 35.67 71.34 0.379 3.99 12 21.2 1.8
191 2 6 1 35.796 71.592 0.38 3.96 12 72.1 20.4
192 6 2 1 35.796 71.592 0.38 3.96 12 53.1 11.1
193 2 2 7 36.019 72.038 0.382 3.92 12 28.9 3.2
194 0 0 8 36.283 72.567 0.384 3.86 2 92.7 5.5
195 1 3 7 36.408 72.816 0.385 3.83 12 35.4 4.8
196 3 1 7 36.408 72.816 0.385 3.83 12 19.7 1.5
197 1 0 8 36.671 73.342 0.388 3.78 12 62.2 14.5
198 2 6 2 36.782 73.564 0.389 3.76 12 51.0 9.7
199 6 2 2 36.782 73.564 0.389 3.76 12 24.2 2.2
200 5 0 6 36.8 73.6 0.389 3.76 12 63.9 15.2
201 4 4 3 36.869 73.738 0.389 3.74 12 72.7 19.6
202 1 6 4 37.223 74.446 0.393 3.68 12 16.5 1.0
203 6 1 4 37.223 74.446 0.393 3.68 12 27.9 2.8
204 3 5 3 37.255 74.51 0.393 3.67 12 35.6 4.6
205 5 3 3 37.255 74.51 0.393 3.67 12 24.8 2.2
206 7 0 3 37.255 74.51 0.393 3.67 12 11.2 0.5
207 1 7 0 37.406 74.812 0.394 3.65 6 41.4 3.1
208 7 1 0 37.406 74.812 0.394 3.65 6 41.5 3.1
209 1 1 8 37.443 74.885 0.395 3.64 12 36.9 4.9
210 6 0 5 37.456 74.913 0.395 3.64 12 14.6 0.8
211 4 0 7 37.566 75.132 0.396 3.62 12 43.8 6.9
212 3 3 6 37.571 75.141 0.396 3.62 12 40.3 5.8
213 1 7 1 37.73 75.461 0.397 3.59 12 47.7 8.1
214 7 1 1 37.73 75.461 0.397 3.59 12 61.3 13.3
215 2 0 8 37.826 75.652 0.398 3.57 12 16.1 0.9
216 3 4 5 37.84 75.679 0.398 3.57 12 18.3 1.2
217 4 3 5 37.84 75.679 0.398 3.57 12 26.0 2.4
218 2 4 6 37.954 75.907 0.399 3.55 12 12.5 0.5
219 4 2 6 37.954 75.907 0.399 3.55 12 13.7 0.7
220 2 6 3 38.403 76.807 0.403 3.48 12 34.7 4.1
221 6 2 3 38.403 76.807 0.403 3.48 12 37.4 4.8
222 2 5 5 38.603 77.206 0.405 3.45 12 29.1 2.9
223 5 2 5 38.603 77.206 0.405 3.45 12 13.3 0.6
224 1 7 2 38.698 77.396 0.406 3.43 12 33.5 3.8
225 7 1 2 38.698 77.396 0.406 3.43 12 75.1 19.1
226 2 3 7 38.712 77.423 0.406 3.43 12 73.4 18.3
227 3 2 7 38.712 77.423 0.406 3.43 12 39.6 5.3
228 4 5 0 38.933 77.866 0.408 3.4 6 25.7 1.1
229 5 4 0 38.933 77.866 0.408 3.4 6 1.2 0.0
230 1 2 8 38.969 77.938 0.408 3.39 12 14.8 0.7
231 2 1 8 38.969 77.938 0.408 3.39 12 15.9 0.8
232 1 5 6 39.095 78.191 0.409 3.38 12 51.1 8.7
233 5 1 6 39.095 78.191 0.409 3.38 12 21.0 1.5
234 4 4 4 39.132 78.263 0.41 3.37 12 34.1 3.9
235 4 5 1 39.253 78.507 0.411 3.35 12 24.4 2.0
236 5 4 1 39.253 78.507 0.411 3.35 12 12.6 0.5
237 1 4 7 39.469 78.939 0.413 3.32 12 30.2 3.0
238 4 1 7 39.469 78.939 0.413 3.32 12 22.5 1.7
239 3 5 4 39.51 79.02 0.413 3.32 12 2.5 0.0
240 5 3 4 39.51 79.02 0.413 3.32 12 11.4 0.4
241 7 0 4 39.51 79.02 0.413 3.32 12 25.5 2.1
242 3 6 0 39.69 79.379 0.415 3.29 6 52.8 4.5
243 6 3 0 39.69 79.379 0.415 3.29 6 136.4 30.3
244 3 0 8 39.726 79.451 0.415 3.29 12 39.6 5.1
245 3 6 1 40.008 80.017 0.417 3.25 12 50.6 8.2
246 6 3 1 40.008 80.017 0.417 3.25 12 25.5 2.1
247 8 0 0 40.067 80.133 0.418 3.25 6 28.0 1.3
248 1 6 5 40.116 80.232 0.418 3.24 12 12.4 0.5
249 6 1 5 40.116 80.232 0.418 3.24 12 18.6 1.1
250 4 5 2 40.21 80.42 0.419 3.23 12 11.2 0.4
251 5 4 2 40.21 80.42 0.419 3.23 12 44.7 6.4
252 1 7 3 40.295 80.59 0.42 3.22 12 7.4 0.2
253 7 1 3 40.295 80.59 0.42 3.22 12 23.5 1.8
254 8 0 1 40.385 80.769 0.421 3.21 12 40.4 5.2
255 2 6 4 40.639 81.279 0.423 3.18 12 35.0 3.8
256 6 2 4 40.639 81.279 0.423 3.18 12 29.6 2.8
257 2 2 8 40.854 81.707 0.425 3.15 12 30.2 2.9
258 3 6 2 40.961 81.922 0.426 3.14 12 55.0 9.4
259 6 3 2 40.961 81.922 0.426 3.14 12 40.8 5.2
260 5 0 7 40.974 81.948 0.426 3.14 12 17.2 0.9
261 6 0 6 40.979 81.957 0.426 3.14 12 24.4 1.9
262 2 7 0 41.193 82.385 0.428 3.12 6 25.1 1.0
263 7 2 0 41.193 82.385 0.428 3.12 6 12.6 0.2
264 1 3 8 41.228 82.456 0.428 3.11 12 17.8 1.0
265 3 1 8 41.228 82.456 0.428 3.11 12 13.7 0.6
266 8 0 2 41.335 82.67 0.429 3.1 12 10.7 0.4
267 3 4 6 41.353 82.706 0.429 3.1 12 32.5 3.2
268 4 3 6 41.353 82.706 0.429 3.1 12 37.5 4.3
269 2 7 1 41.509 83.017 0.43 3.09 12 40.6 5.0
270 7 2 1 41.509 83.017 0.43 3.09 12 34.8 3.7
271 3 3 7 41.722 83.444 0.432 3.06 12 54.8 9.1
272 4 5 3 41.793 83.586 0.433 3.06 12 7.9 0.2
273 5 4 3 41.793 83.586 0.433 3.06 12 40.1 4.9
274 4 4 5 41.989 83.977 0.434 3.04 12 26.1 2.0
275 2 4 7 42.095 84.19 0.435 3.03 12 27.0 2.2
276 4 2 7 42.095 84.19 0.435 3.03 12 67.2 13.5
277 2 5 6 42.1 84.199 0.435 3.03 12 52.7 8.3
278 5 2 6 42.1 84.199 0.435 3.03 12 69.0 14.3
279 1 0 9 42.113 84.226 0.435 3.03 12 14.5 0.6
280 4 0 8 42.348 84.696 0.437 3.01 12 35.2 3.7
281 3 5 5 42.361 84.723 0.437 3.01 12 18.3 1.0
282 5 3 5 42.361 84.723 0.437 3.01 12 27.5 2.3
283 7 0 5 42.361 84.723 0.437 3.01 12 21.6 1.4
284 2 7 2 42.454 84.909 0.438 3.0 12 26.7 2.1
285 7 2 2 42.454 84.909 0.438 3.0 12 20.0 1.2
286 1 7 4 42.508 85.015 0.439 2.99 12 11.0 0.4
287 7 1 4 42.508 85.015 0.439 2.99 12 10.7 0.3
288 3 6 3 42.539 85.077 0.439 2.99 12 28.5 2.4
289 6 3 3 42.539 85.077 0.439 2.99 12 3.9 0.0
290 1 1 9 42.858 85.715 0.442 2.97 12 7.1 0.1
291 8 0 3 42.911 85.822 0.442 2.96 12 13.9 0.6
292 1 5 7 43.212 86.424 0.444 2.94 12 47.0 6.4
293 5 1 7 43.212 86.424 0.444 2.94 12 11.1 0.4
294 2 0 9 43.229 86.459 0.445 2.94 12 6.7 0.1
295 1 8 0 43.428 86.857 0.446 2.92 6 69.0 6.9
296 8 1 0 43.428 86.857 0.446 2.92 6 11.0 0.2
297 2 3 8 43.464 86.928 0.447 2.92 12 12.0 0.4
298 3 2 8 43.464 86.928 0.447 2.92 12 38.2 4.2
299 2 6 5 43.477 86.954 0.447 2.92 12 64.2 11.9
300 6 2 5 43.477 86.954 0.447 2.92 12 59.9 10.3
301 1 6 6 43.588 87.175 0.448 2.91 12 0.9 0.0
302 6 1 6 43.588 87.175 0.448 2.91 12 23.3 1.6
303 1 8 1 43.742 87.485 0.449 2.9 12 27.6 2.2
304 8 1 1 43.742 87.485 0.449 2.9 12 32.2 3.0
305 4 5 4 43.994 87.989 0.451 2.88 12 35.0 3.5
306 5 4 4 43.994 87.989 0.451 2.88 12 43.1 5.3
307 2 7 3 44.025 88.05 0.451 2.88 12 59.3 10.0
308 7 2 3 44.025 88.05 0.451 2.88 12 38.0 4.1
309 5 5 0 44.171 88.342 0.452 2.87 6 71.2 7.2
310 1 4 8 44.206 88.413 0.453 2.87 12 79.1 17.8
311 4 1 8 44.206 88.413 0.453 2.87 12 55.3 8.7
312 1 2 9 44.343 88.687 0.454 2.86 12 58.5 9.7
313 2 1 9 44.343 88.687 0.454 2.86 12 39.9 4.5
314 5 5 1 44.485 88.969 0.455 2.86 12 23.7 1.6
315 4 6 0 44.542 89.084 0.455 2.85 6 6.9 0.1
316 6 4 0 44.542 89.084 0.455 2.85 6 16.1 0.4
317 1 8 2 44.683 89.367 0.456 2.84 12 31.9 2.9
318 8 1 2 44.683 89.367 0.456 2.84 12 30.2 2.6
319 3 6 4 44.736 89.473 0.457 2.84 12 3.1 0.0
320 6 3 4 44.736 89.473 0.457 2.84 12 77.3 16.8
321 4 6 1 44.856 89.711 0.458 2.84 12 12.4 0.4
322 6 4 1 44.856 89.711 0.458 2.84 12 21.8 1.3
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 4.615 9.23 9.57348 1063.1 100.0 100.0 5.6
2 1 0 1 6.275 12.549 7.04764 78.0 7.3 7.3 5.6
3 1 1 0 8.011 16.022 5.52725 340.5 32.0 31.9 5.6
4 0 0 2 8.508 17.016 5.20655 25.9 2.4 2.4 5.6
5 1 1 1 9.078 18.156 4.88212 91.9 8.6 8.6 5.6
6 2 0 0 9.26 18.521 4.78674 33.3 3.1 3.1 5.6
7 1 0 2 9.695 19.391 4.57389 209.0 19.7 19.5 5.6
8 2 0 1 10.201 20.403 4.34923 45.3 4.3 4.2 5.6
9 1 1 2 11.727 23.454 3.78989 444.4 41.8 41.4 5.6
10 1 2 0 12.291 24.582 3.61843 18.7 1.8 1.7 5.6
11 2 0 2 12.626 25.253 3.52382 172.3 16.2 16.0 5.6
12 1 2 1 13.024 26.048 3.41796 266.1 25.0 24.8 5.6
13 1 0 3 13.654 27.307 3.26317 38.7 3.6 3.6 5.6
14 3 0 0 13.968 27.936 3.19116 115.7 10.9 10.7 5.6
15 1 1 3 15.192 30.383 2.93948 44.5 4.2 4.1 5.6
16 2 2 0 16.184 32.368 2.76362 20.7 1.9 1.9 5.6
17 3 0 2 16.446 32.892 2.72078 306.4 28.8 28.3 5.6
18 3 1 0 16.864 33.728 2.65521 28.3 2.7 2.6 5.7
19 0 0 4 17.211 34.422 2.60328 99.7 9.4 9.2 5.7
20 3 1 1 17.421 34.841 2.57288 112.6 10.6 10.4 5.7
21 2 1 3 17.909 35.819 2.50488 347.9 32.7 32.1 5.7
22 1 3 2 19.005 38.01 2.36538 64.0 6.0 5.9 5.7
23 2 0 4 19.683 39.366 2.28694 35.3 3.3 3.3 5.7
24 2 3 0 20.531 41.062 2.19631 59.3 5.6 5.4 5.7
25 4 0 2 20.745 41.491 2.17461 40.7 3.8 3.7 5.7
26 2 2 3 20.872 41.743 2.16203 302.1 28.4 27.7 5.7
27 3 2 1 21.004 42.008 2.14903 113.2 10.6 10.4 5.7
28 3 1 3 21.423 42.846 2.10892 171.8 16.2 15.7 5.7
29 1 4 0 21.636 43.273 2.0891 25.0 2.3 2.3 5.7
30 1 0 5 22.242 44.483 2.03502 24.4 2.3 2.2 5.7
31 3 2 2 22.374 44.747 2.02363 60.7 5.7 5.6 5.7
32 4 0 3 23.012 46.025 1.97037 18.4 1.7 1.7 5.7
33 1 1 5 23.281 46.562 1.94887 31.3 2.9 2.9 5.7
34 1 4 2 23.409 46.817 1.93885 56.3 5.3 5.1 5.7
35 5 0 0 23.722 47.444 1.9147 96.3 9.1 8.8 5.7
36 1 3 4 24.48 48.96 1.85888 22.0 2.1 2.0 5.7
37 3 3 1 25.124 50.248 1.81424 73.0 6.9 6.6 5.8
38 2 1 5 25.261 50.523 1.805 54.3 5.1 4.9 5.8
39 5 0 2 25.381 50.763 1.79703 16.9 1.6 1.5 5.8
40 4 2 1 25.603 51.206 1.78251 35.9 3.4 3.3 5.8
41 4 0 4 25.924 51.849 1.76191 15.5 1.5 1.4 5.8
42 3 3 2 26.326 52.653 1.73688 78.2 7.4 7.1 5.8
43 1 0 6 26.812 53.624 1.70768 35.7 3.4 3.2 5.8
44 5 1 1 27.004 54.007 1.69648 21.6 2.0 2.0 5.8
45 1 1 6 27.723 55.446 1.65581 33.0 3.1 3.0 5.8
46 3 1 5 28.038 56.076 1.63868 47.3 4.5 4.3 5.8
47 1 5 2 28.15 56.3 1.63272 32.4 3.1 2.9 5.8
48 1 4 4 28.213 56.427 1.62933 84.3 7.9 7.6 5.8
49 6 0 0 28.866 57.731 1.59558 47.4 4.5 4.3 5.8
50 3 4 0 29.302 58.605 1.57387 13.8 1.3 1.2 5.8
51 4 3 1 29.668 59.336 1.5562 25.5 2.4 2.3 5.8
52 5 0 4 29.96 59.92 1.54243 82.0 7.7 7.4 5.8
53 6 0 2 30.326 60.652 1.52555 11.6 1.1 1.0 5.8
54 2 4 4 31.23 62.46 1.48567 19.7 1.9 1.8 5.8
55 4 1 5 31.483 62.967 1.47492 17.7 1.7 1.6 5.9
56 2 2 6 31.607 63.214 1.46974 57.8 5.4 5.2 5.9
57 3 1 6 32.021 64.042 1.45272 11.1 1.0 1.0 5.9
58 1 5 4 32.471 64.943 1.43474 13.5 1.3 1.2 5.9
59 1 6 2 33.227 66.454 1.40572 18.0 1.7 1.6 5.9
60 2 5 3 33.319 66.637 1.40231 23.9 2.2 2.1 5.9
61 3 3 5 33.932 67.863 1.37993 20.1 1.9 1.8 5.9
62 2 1 7 34.046 68.092 1.37585 12.7 1.2 1.1 5.9
63 3 2 6 34.449 68.899 1.3617 17.8 1.7 1.6 5.9
64 4 4 2 35.222 70.443 1.33558 16.5 1.6 1.5 5.9
65 2 6 1 35.796 71.592 1.31694 31.4 3.0 2.8 5.9
66 1 0 8 36.671 73.342 1.28977 14.5 1.4 1.3 6.0
67 5 0 6 36.8 73.6 1.28589 27.0 2.5 2.4 6.0
68 4 4 3 36.869 73.738 1.28382 19.6 1.8 1.7 6.0
69 4 0 7 37.566 75.132 1.26343 12.7 1.2 1.1 6.0
70 7 1 1 37.73 75.461 1.25874 21.4 2.0 1.9 6.0
71 3 2 7 38.712 77.423 1.23166 46.6 4.4 4.0 6.0
72 6 3 0 39.69 79.379 1.20614 34.8 3.3 3.0 6.0
73 3 6 2 40.961 81.922 1.17503 17.3 1.6 1.5 6.1
74 5 2 6 42.1 84.199 1.14895 38.9 3.7 3.3 6.1
75 6 2 5 43.477 86.954 1.11949 26.4 2.5 2.2 6.1
76 2 7 3 44.025 88.05 1.10836 14.1 1.3 1.2 6.2
77 1 4 8 44.206 88.413 1.10475 26.4 2.5 2.2 6.2
78 1 2 9 44.343 88.687 1.10204 14.2 1.3 1.2 6.2
79 6 3 4 44.736 89.473 1.09439 16.8 1.6 1.4 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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