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
2, at 303'K
Ca(3)Si(OH)(6)CO(3)SO(4).12H(2)O
Hexagonal P 6(3) Z = 2
P6(3)
26 .8 .10
Ref.Str.:
Martucci A., Cruciani G. (2006)
* Phys. Chem. Minerals, 33, 723-731
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.0575 alpha = 90.0
b = 11.0575 beta = 90.0
c = 10.4163 gamma = 120.0
Unit cell volume (cub. angs.) = 1102.96
Molar volume ( cub.cm/mol.) = 332.18
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1962 0.9895 0.2463 0.0 Ca = 1.00
2 0.0 0.0 0.9961 0.0 Si = 1.00
3 0.3333 0.6667 0.4674 0.0 C = 1.00
4 0.3333 0.6667 0.9836 0.0 S = 1.00
5 0.2055 0.6287 0.4633 0.0 O = 1.00
6 0.1926 0.6244 0.0414 0.0 O = 1.00
7 0.3333 0.6667 0.8392 0.0 O = 1.00
8 0.1181 0.1219 0.0964 0.0 OH = 1.00
9 0.1429 0.1288 0.3879 0.0 OH = 1.00
10 0.3916 0.2287 0.2397 0.0 H(2)O = 1.00
11 0.2605 0.4008 0.2535 0.0 H(2)O = 1.00
12 0.0034 0.333 0.0591 0.0 H(2)O = 1.00
13 0.0226 0.3584 0.4118 0.0 H(2)O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1962 0.9895 0.2463
2 2 0.0 0.0 0.9961
3 3 0.3333 0.6667 0.4674
4 4 0.3333 0.6667 0.9836
5 5 0.2055 0.6287 0.4633
6 6 0.1926 0.6244 0.0414
7 7 0.3333 0.6667 0.8392
8 8 0.1181 0.1219 0.0964
9 9 0.1429 0.1288 0.3879
10 10 0.3916 0.2287 0.2397
11 11 0.2605 0.4008 0.2535
12 12 0.0034 0.333 0.0591
13 13 0.0226 0.3584 0.4118
14 1 0.0105 0.2067 0.2463
15 1 0.7933 0.8038 0.2463
16 5 0.3713 0.5768 0.4633
17 5 0.4232 0.7945 0.4633
18 6 0.3756 0.5682 0.0414
19 6 0.4318 0.8074 0.0414
20 8 0.8781 0.9962 0.0964
21 8 0.0038 0.8819 0.0964
22 9 0.8712 0.0141 0.3879
23 9 0.9859 0.8571 0.3879
24 10 0.7713 0.1629 0.2397
25 10 0.8371 0.6084 0.2397
26 11 0.5992 0.8597 0.2535
27 11 0.1403 0.7395 0.2535
28 12 0.667 0.6704 0.0591
29 12 0.3296 0.9966 0.0591
30 13 0.6416 0.6642 0.4118
31 13 0.3358 0.9774 0.4118
32 1 0.8038 0.0105 0.7463
33 2 0.0 0.0 0.4961
34 3 0.6667 0.3333 0.9674
35 4 0.6667 0.3333 0.4836
36 5 0.7945 0.3713 0.9633
37 6 0.8074 0.3756 0.5414
38 7 0.6667 0.3333 0.3392
39 8 0.8819 0.8781 0.5964
40 9 0.8571 0.8712 0.8879
41 10 0.6084 0.7713 0.7397
42 11 0.7395 0.5992 0.7535
43 12 0.9966 0.667 0.5591
44 13 0.9774 0.6416 0.9118
45 1 0.9895 0.7933 0.7463
46 1 0.2067 0.1962 0.7463
47 5 0.6287 0.4232 0.9633
48 5 0.5768 0.2055 0.9633
49 6 0.6244 0.4318 0.5414
50 6 0.5682 0.1926 0.5414
51 8 0.1219 0.0038 0.5964
52 8 0.9962 0.1181 0.5964
53 9 0.1288 0.9859 0.8879
54 9 0.0141 0.1429 0.8879
55 10 0.2287 0.8371 0.7397
56 10 0.1629 0.3916 0.7397
57 11 0.4008 0.1403 0.7535
58 11 0.8597 0.2605 0.7535
59 12 0.333 0.3296 0.5591
60 12 0.6704 0.0034 0.5591
61 13 0.3584 0.3358 0.9118
62 13 0.6642 0.0226 0.9118
X-ray density (g/cm cub.) = 1.87
MU (1/cm) = 87.414 Mass attenuation coefficient (cm**2/g) = 46.642
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.048 8
2.5674 8
2.409 9
2.4401 10
2.4183 8
2.5143 9
2.5141 11
2.4225 12
2.3621 13
2 Si 2.268 6
1.6892 8
1.6892 8
1.6893 8
1.8828 9
1.8828 9
1.8828 9
3 C 2.04 3
1.258 5
1.2582 5
1.2581 5
4 S 2.148 4
1.5084 6
1.5041 7
1.5085 6
1.5084 6
5 O 3.432 6
2.6956 13
2.1778 5
2.1778 5
2.7712 11
3.4169 13
2.7366 12
6 O 3.432 6
2.5196 7
2.8376 12
2.3956 6
2.3956 6
2.7515 11
2.8237 13
7 O 3.432 6
2.5196 6
2.5198 6
2.5197 6
2.8539 10
2.8539 10
2.8539 10
8 OH 3.48 10
3.0462 9
3.0327 10
3.1324 11
3.1888 12
2.2991 8
2.2991 8
3.2834 12
2.6776 9
2.522 9
3.1729 13
9 OH 3.48 10
3.0462 8
2.851 10
2.9641 11
3.4138 13
2.6123 9
2.6123 9
3.3145 13
2.5219 8
2.6778 8
2.8038 12
10 H(2)O 3.6 6
3.0327 8
2.851 9
2.9158 11
2.9726 12
3.0986 13
2.8539 7
11 H(2)O 3.6 8
3.1324 8
2.9641 9
2.9158 10
3.2578 12
2.9369 13
2.7712 5
2.7515 6
3.4679 12
12 H(2)O 3.6 8
2.8376 6
3.1888 8
3.2578 11
3.2834 8
2.9726 10
2.7366 5
2.8038 9
3.468 11
13 H(2)O 3.6 8
2.6956 5
3.4138 9
2.9369 11
3.4169 5
3.3145 9
3.0986 10
2.8237 6
3.1728 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 4.614 9.227 0.052 306.12 6 86.6 1132.6
2 1 0 1 6.273 12.546 0.071 164.55 12 20.0 65.2
3 1 1 0 8.009 16.017 0.09 100.09 6 91.2 410.4
4 0 0 2 8.505 17.01 0.096 88.49 2 29.3 12.5
5 1 1 1 9.075 18.151 0.102 77.46 12 41.2 129.7
6 2 0 0 9.258 18.515 0.104 74.35 6 30.8 34.9
7 1 0 2 9.692 19.385 0.109 67.64 12 58.7 230.1
8 2 0 1 10.198 20.397 0.115 60.88 12 24.4 35.7
9 1 1 2 11.723 23.447 0.132 45.56 12 104.1 487.2
10 1 2 0 12.288 24.575 0.138 41.28 6 32.8 21.9
11 2 1 0 12.288 24.575 0.138 41.28 6 12.2 3.0
12 2 0 2 12.623 25.245 0.142 39.01 12 60.7 141.9
13 1 2 1 13.021 26.041 0.146 36.54 12 69.3 173.1
14 2 1 1 13.021 26.041 0.146 36.54 12 54.4 106.8
15 1 0 3 13.649 27.299 0.153 33.07 12 34.8 39.5
16 3 0 0 13.964 27.928 0.157 31.51 6 87.0 117.5
17 3 0 1 14.619 29.238 0.164 28.58 12 21.0 12.5
18 1 2 2 15.02 30.041 0.168 26.97 12 9.7 2.5
19 2 1 2 15.02 30.041 0.168 26.97 12 18.6 9.2
20 1 1 3 15.187 30.374 0.17 26.34 12 32.8 27.9
21 2 0 3 15.905 31.81 0.178 23.85 12 16.1 6.1
22 2 2 0 16.179 32.359 0.181 22.98 6 28.0 8.9
23 3 0 2 16.441 32.882 0.184 22.19 12 114.6 287.4
24 2 2 1 16.756 33.511 0.187 21.3 12 11.6 2.8
25 1 3 0 16.859 33.719 0.188 21.02 6 22.4 5.2
26 3 1 0 16.859 33.719 0.188 21.02 6 39.5 16.2
27 0 0 4 17.205 34.411 0.192 20.11 2 158.2 82.7
28 1 3 1 17.416 34.831 0.194 19.58 12 41.1 32.7
29 3 1 1 17.416 34.831 0.194 19.58 12 58.1 65.2
30 1 0 4 17.851 35.702 0.199 18.55 12 11.0 2.2
31 1 2 3 17.904 35.808 0.2 18.43 12 77.4 108.9
32 2 1 3 17.904 35.808 0.2 18.43 12 97.9 174.4
33 2 2 2 18.389 36.778 0.205 17.38 12 22.5 8.6
34 4 0 0 18.769 37.538 0.209 16.62 6 17.1 2.4
35 1 3 2 18.999 37.999 0.211 16.18 12 54.5 47.5
36 3 1 2 18.999 37.999 0.211 16.18 12 35.1 19.7
37 1 1 4 19.085 38.17 0.212 16.02 12 17.6 4.9
38 3 0 3 19.135 38.27 0.213 15.92 12 7.3 0.8
39 4 0 1 19.277 38.555 0.214 15.66 12 16.6 4.3
40 2 0 4 19.677 39.354 0.219 14.97 12 51.6 39.3
41 2 3 0 20.525 41.051 0.228 13.63 6 85.0 48.6
42 3 2 0 20.525 41.051 0.228 13.63 6 42.2 12.0
43 4 0 2 20.739 41.479 0.23 13.31 12 50.7 33.8
44 2 2 3 20.865 41.731 0.231 13.13 12 151.6 297.8
45 2 3 1 20.998 41.996 0.233 12.95 12 34.6 15.3
46 3 2 1 20.998 41.996 0.233 12.95 12 86.8 96.2
47 1 2 4 21.371 42.741 0.237 12.45 12 17.4 3.7
48 2 1 4 21.371 42.741 0.237 12.45 12 16.1 3.2
49 1 3 3 21.416 42.833 0.237 12.39 12 71.4 62.3
50 3 1 3 21.416 42.833 0.237 12.39 12 85.5 89.4
51 1 4 0 21.63 43.26 0.239 12.12 6 50.5 15.2
52 4 1 0 21.63 43.26 0.239 12.12 6 19.8 2.3
53 1 4 1 22.084 44.167 0.244 11.56 12 19.9 4.5
54 4 1 1 22.084 44.167 0.244 11.56 12 24.5 6.9
55 1 0 5 22.234 44.469 0.246 11.39 12 46.2 23.9
56 2 3 2 22.367 44.734 0.247 11.24 12 6.6 0.5
57 3 2 2 22.367 44.734 0.247 11.24 12 74.3 61.1
58 3 0 4 22.442 44.884 0.248 11.15 12 2.4 0.1
59 4 0 3 23.006 46.011 0.254 10.54 12 39.0 15.8
60 1 1 5 23.274 46.548 0.256 10.27 12 48.9 24.2
61 1 4 2 23.402 46.804 0.258 10.14 12 73.8 54.5
62 4 1 2 23.402 46.804 0.258 10.14 12 29.4 8.6
63 5 0 0 23.715 47.43 0.261 9.84 6 140.9 96.4
64 2 0 5 23.78 47.56 0.262 9.78 12 26.3 6.7
65 2 2 4 23.977 47.954 0.264 9.6 12 38.3 13.9
66 5 0 1 24.138 48.275 0.265 9.46 12 17.8 2.9
67 1 3 4 24.473 48.945 0.269 9.16 12 41.9 15.8
68 3 1 4 24.473 48.945 0.269 9.16 12 23.0 4.8
69 2 3 3 24.514 49.028 0.269 9.13 12 20.0 3.6
70 3 2 3 24.514 49.028 0.269 9.13 12 15.5 2.2
71 3 3 0 24.706 49.413 0.271 8.97 6 30.8 4.2
72 3 3 1 25.116 50.233 0.276 8.64 12 94.9 76.7
73 2 4 0 25.191 50.382 0.276 8.58 6 42.9 7.8
74 4 2 0 25.191 50.382 0.276 8.58 6 14.3 0.9
75 1 2 5 25.253 50.507 0.277 8.53 12 61.0 31.3
76 2 1 5 25.253 50.507 0.277 8.53 12 68.9 39.9
77 5 0 2 25.374 50.748 0.278 8.44 12 51.4 22.0
78 1 4 3 25.482 50.963 0.279 8.36 12 32.2 8.6
79 4 1 3 25.482 50.963 0.279 8.36 12 12.5 1.3
80 2 4 1 25.595 51.191 0.28 8.27 12 41.9 14.3
81 4 2 1 25.595 51.191 0.28 8.27 12 56.4 26.0
82 4 0 4 25.916 51.833 0.284 8.04 12 46.9 17.4
83 3 0 5 26.201 52.403 0.287 7.85 12 29.9 6.9
84 3 3 2 26.319 52.637 0.288 7.77 12 79.0 47.8
85 0 0 6 26.34 52.68 0.288 7.75 2 155.5 30.8
86 1 5 0 26.606 53.213 0.291 7.58 6 48.1 8.7
87 5 1 0 26.606 53.213 0.291 7.58 6 13.8 0.7
88 2 4 2 26.782 53.565 0.292 7.46 12 24.7 4.5
89 4 2 2 26.782 53.565 0.292 7.46 12 10.3 0.8
90 1 0 6 26.803 53.607 0.293 7.45 12 62.6 28.8
91 1 5 1 26.996 53.991 0.295 7.33 12 23.6 4.0
92 5 1 1 26.996 53.991 0.295 7.33 12 51.8 19.4
93 2 3 4 27.305 54.61 0.298 7.14 12 6.0 0.3
94 3 2 4 27.305 54.61 0.298 7.14 12 8.4 0.5
95 5 0 3 27.343 54.686 0.298 7.12 12 11.6 0.9
96 2 2 5 27.58 55.16 0.301 6.98 12 7.4 0.4
97 1 1 6 27.714 55.428 0.302 6.9 12 71.9 35.2
98 1 3 5 28.029 56.058 0.305 6.73 12 61.2 24.9
99 3 1 5 28.029 56.058 0.305 6.73 12 63.3 26.6
100 1 5 2 28.141 56.283 0.306 6.67 12 54.7 19.7
101 5 1 2 28.141 56.283 0.306 6.67 12 42.6 11.9
102 2 0 6 28.162 56.323 0.306 6.66 12 22.5 3.3
103 1 4 4 28.205 56.409 0.307 6.63 12 94.8 58.8
104 4 1 4 28.205 56.409 0.307 6.63 12 71.8 33.7
105 3 3 3 28.242 56.484 0.307 6.62 12 8.3 0.5
106 2 4 3 28.684 57.369 0.312 6.39 12 24.0 3.6
107 4 2 3 28.684 57.369 0.312 6.39 12 16.2 1.6
108 6 0 0 28.857 57.714 0.313 6.3 6 120.7 45.3
109 6 0 1 29.226 58.453 0.317 6.12 12 0.5 0.0
110 3 4 0 29.294 58.587 0.318 6.09 6 50.2 7.6
111 4 3 0 29.294 58.587 0.318 6.09 6 35.1 3.7
112 4 0 5 29.35 58.7 0.318 6.06 12 18.5 2.1
113 1 2 6 29.478 58.957 0.319 6.01 12 12.6 0.9
114 2 1 6 29.478 58.957 0.319 6.01 12 15.3 1.4
115 3 4 1 29.659 59.319 0.321 5.92 12 34.3 6.9
116 4 3 1 29.659 59.319 0.321 5.92 12 52.1 15.9
117 5 0 4 29.951 59.901 0.324 5.79 12 114.6 75.1
118 1 5 3 29.986 59.973 0.324 5.78 12 26.2 3.9
119 5 1 3 29.986 59.973 0.324 5.78 12 20.3 2.4
120 2 5 0 30.155 60.309 0.326 5.71 6 0.3 0.0
121 5 2 0 30.155 60.309 0.326 5.71 6 15.0 0.6
122 6 0 2 30.317 60.634 0.328 5.64 12 38.9 8.4
123 3 0 6 30.336 60.672 0.328 5.63 12 32.5 5.9
124 2 5 1 30.514 61.028 0.33 5.56 12 22.4 2.8
125 5 2 1 30.514 61.028 0.33 5.56 12 16.9 1.6
126 2 3 5 30.634 61.269 0.331 5.51 12 23.9 3.1
127 3 2 5 30.634 61.269 0.331 5.51 12 32.0 5.5
128 3 4 2 30.74 61.481 0.332 5.47 12 9.1 0.5
129 4 3 2 30.74 61.481 0.332 5.47 12 35.5 6.8
130 3 3 4 30.8 61.601 0.332 5.44 12 3.4 0.1
131 2 4 4 31.22 62.44 0.336 5.28 12 56.6 16.7
132 4 2 4 31.22 62.44 0.336 5.28 12 13.8 1.0
133 1 4 5 31.473 62.946 0.339 5.19 12 25.2 3.3
134 4 1 5 31.473 62.946 0.339 5.19 12 51.4 13.6
135 2 5 2 31.578 63.155 0.34 5.15 12 33.5 5.7
136 5 2 2 31.578 63.155 0.34 5.15 12 56.9 16.4
137 1 0 7 31.591 63.183 0.34 5.15 12 25.1 3.2
138 2 2 6 31.597 63.193 0.34 5.15 12 85.4 37.0
139 1 6 0 31.834 63.669 0.342 5.06 6 31.1 2.4
140 6 1 0 31.834 63.669 0.342 5.06 6 14.6 0.5
141 1 3 6 32.011 64.021 0.344 5.0 12 20.9 2.1
142 3 1 6 32.011 64.021 0.344 5.0 12 34.2 5.8
143 6 0 3 32.085 64.17 0.345 4.98 12 19.9 2.0
144 1 6 1 32.183 64.366 0.346 4.94 12 12.3 0.7
145 6 1 1 32.183 64.366 0.346 4.94 12 24.8 3.0
146 1 1 7 32.416 64.833 0.348 4.87 12 15.6 1.2
147 1 5 4 32.461 64.922 0.348 4.85 12 33.1 5.2
148 5 1 4 32.461 64.922 0.348 4.85 12 37.1 6.6
149 3 4 3 32.495 64.991 0.349 4.84 12 11.3 0.6
150 4 3 3 32.495 64.991 0.349 4.84 12 44.5 9.5
151 2 0 7 32.825 65.649 0.352 4.74 12 11.4 0.6
152 5 0 5 33.115 66.23 0.355 4.65 12 15.0 1.0
153 1 6 2 33.217 66.434 0.356 4.62 12 49.1 11.0
154 6 1 2 33.217 66.434 0.356 4.62 12 37.0 6.2
155 4 0 6 33.235 66.471 0.356 4.61 12 10.7 0.5
156 2 5 3 33.308 66.616 0.356 4.59 12 60.2 16.4
157 5 2 3 33.308 66.616 0.356 4.59 12 45.7 9.5
158 4 4 0 33.869 67.737 0.362 4.43 6 9.3 0.2
159 3 3 5 33.92 67.841 0.362 4.42 12 70.0 21.4
160 1 2 7 34.034 68.068 0.363 4.39 12 25.7 2.9
161 2 1 7 34.034 68.068 0.363 4.39 12 40.3 7.0
162 4 4 1 34.206 68.413 0.365 4.34 12 34.3 5.0
163 3 5 0 34.268 68.536 0.365 4.33 6 7.9 0.1
164 5 3 0 34.268 68.536 0.365 4.33 6 37.2 3.0
165 7 0 0 34.268 68.536 0.365 4.33 6 14.6 0.5
166 2 4 5 34.32 68.639 0.366 4.31 12 15.0 1.0
167 4 2 5 34.32 68.639 0.366 4.31 12 33.9 4.9
168 2 3 6 34.438 68.875 0.367 4.28 12 36.0 5.5
169 3 2 6 34.438 68.875 0.367 4.28 12 45.4 8.7
170 6 0 4 34.476 68.952 0.367 4.27 12 25.3 2.7
171 3 5 1 34.604 69.208 0.369 4.24 12 21.2 1.9
172 5 3 1 34.604 69.208 0.369 4.24 12 34.7 5.0
173 7 0 1 34.604 69.208 0.369 4.24 12 14.7 0.9
174 3 0 7 34.829 69.658 0.371 4.19 12 12.5 0.6
175 3 4 4 34.872 69.744 0.371 4.18 12 3.4 0.0
176 4 3 4 34.872 69.744 0.371 4.18 12 4.9 0.1
177 1 6 3 34.905 69.811 0.371 4.17 12 6.3 0.2
178 6 1 3 34.905 69.811 0.371 4.17 12 26.8 3.0
179 4 4 2 35.21 70.421 0.374 4.1 12 45.9 8.5
180 1 4 6 35.228 70.457 0.374 4.09 12 24.0 2.3
181 4 1 6 35.228 70.457 0.374 4.09 12 39.8 6.4
182 2 6 0 35.454 70.908 0.377 4.04 6 15.8 0.5
183 6 2 0 35.454 70.908 0.377 4.04 6 16.7 0.6
184 1 5 5 35.505 71.009 0.377 4.03 12 22.3 2.0
185 5 1 5 35.505 71.009 0.377 4.03 12 21.1 1.8
186 3 5 2 35.603 71.206 0.378 4.01 12 32.1 4.1
187 5 3 2 35.603 71.206 0.378 4.01 12 8.6 0.3
188 7 0 2 35.603 71.206 0.378 4.01 12 13.2 0.7
189 2 5 4 35.659 71.317 0.378 3.99 12 14.2 0.8
190 5 2 4 35.659 71.317 0.378 3.99 12 22.0 1.9
191 2 6 1 35.785 71.569 0.38 3.97 12 75.4 22.2
192 6 2 1 35.785 71.569 0.38 3.97 12 54.5 11.6
193 2 2 7 36.007 72.013 0.382 3.92 12 26.0 2.6
194 0 0 8 36.27 72.541 0.384 3.86 2 104.7 7.0
195 1 3 7 36.396 72.791 0.385 3.84 12 40.0 6.0
196 3 1 7 36.396 72.791 0.385 3.84 12 18.1 1.2
197 1 0 8 36.658 73.316 0.388 3.79 12 60.3 13.6
198 2 6 2 36.77 73.54 0.389 3.76 12 45.1 7.5
199 6 2 2 36.77 73.54 0.389 3.76 12 25.2 2.4
200 5 0 6 36.788 73.575 0.389 3.76 12 68.2 17.3
201 4 4 3 36.857 73.715 0.389 3.75 12 71.1 18.7
202 1 6 4 37.211 74.421 0.393 3.68 12 17.0 1.0
203 6 1 4 37.211 74.421 0.393 3.68 12 25.2 2.3
204 3 5 3 37.243 74.486 0.393 3.68 12 33.2 4.0
205 5 3 3 37.243 74.486 0.393 3.68 12 18.8 1.3
206 7 0 3 37.243 74.486 0.393 3.68 12 10.3 0.4
207 1 7 0 37.394 74.788 0.394 3.65 6 42.8 3.3
208 7 1 0 37.394 74.788 0.394 3.65 6 41.4 3.1
209 1 1 8 37.429 74.858 0.395 3.64 12 46.3 7.7
210 6 0 5 37.444 74.888 0.395 3.64 12 14.8 0.8
211 4 0 7 37.553 75.106 0.396 3.62 12 48.2 8.3
212 3 3 6 37.558 75.115 0.396 3.62 12 44.6 7.1
213 1 7 1 37.718 75.437 0.397 3.59 12 46.9 7.8
214 7 1 1 37.718 75.437 0.397 3.59 12 63.3 14.2
215 2 0 8 37.813 75.625 0.398 3.58 12 15.4 0.8
216 3 4 5 37.827 75.654 0.398 3.57 12 20.1 1.4
217 4 3 5 37.827 75.654 0.398 3.57 12 36.9 4.8
218 2 4 6 37.941 75.881 0.399 3.55 12 11.1 0.4
219 4 2 6 37.941 75.881 0.399 3.55 12 12.2 0.5
220 2 6 3 38.391 76.782 0.403 3.48 12 35.8 4.4
221 6 2 3 38.391 76.782 0.403 3.48 12 36.6 4.6
222 2 5 5 38.59 77.18 0.405 3.45 12 31.0 3.3
223 5 2 5 38.59 77.18 0.405 3.45 12 13.3 0.6
224 1 7 2 38.685 77.371 0.406 3.44 12 36.0 4.4
225 7 1 2 38.685 77.371 0.406 3.44 12 75.7 19.4
226 2 3 7 38.698 77.396 0.406 3.43 12 67.1 15.2
227 3 2 7 38.698 77.396 0.406 3.43 12 46.9 7.4
228 4 5 0 38.92 77.841 0.408 3.4 6 28.4 1.4
229 5 4 0 38.92 77.841 0.408 3.4 6 0.5 0.0
230 1 2 8 38.955 77.91 0.408 3.4 12 8.0 0.2
231 2 1 8 38.955 77.91 0.408 3.4 12 10.6 0.4
232 1 5 6 39.082 78.164 0.409 3.38 12 49.8 8.3
233 5 1 6 39.082 78.164 0.409 3.38 12 18.3 1.1
234 4 4 4 39.119 78.237 0.41 3.37 12 31.6 3.3
235 4 5 1 39.241 78.481 0.411 3.36 12 23.3 1.8
236 5 4 1 39.241 78.481 0.411 3.36 12 19.7 1.3
237 1 4 7 39.456 78.911 0.412 3.33 12 31.3 3.2
238 4 1 7 39.456 78.911 0.412 3.33 12 16.6 0.9
239 3 5 4 39.497 78.993 0.413 3.32 12 11.3 0.4
240 5 3 4 39.497 78.993 0.413 3.32 12 4.2 0.1
241 7 0 4 39.497 78.993 0.413 3.32 12 25.9 2.2
242 3 6 0 39.677 79.354 0.414 3.3 6 54.1 4.8
243 6 3 0 39.677 79.354 0.414 3.3 6 131.9 28.3
244 3 0 8 39.711 79.423 0.415 3.29 12 18.9 1.2
245 3 6 1 39.995 79.991 0.417 3.26 12 50.8 8.3
246 6 3 1 39.995 79.991 0.417 3.26 12 26.4 2.2
247 8 0 0 40.054 80.107 0.418 3.25 6 31.5 1.6
248 1 6 5 40.102 80.205 0.418 3.24 12 21.7 1.5
249 6 1 5 40.102 80.205 0.418 3.24 12 10.5 0.4
250 4 5 2 40.197 80.394 0.419 3.23 12 15.2 0.7
251 5 4 2 40.197 80.394 0.419 3.23 12 42.8 5.8
252 1 7 3 40.282 80.563 0.42 3.22 12 12.1 0.5
253 7 1 3 40.282 80.563 0.42 3.22 12 24.4 1.9
254 8 0 1 40.371 80.743 0.42 3.21 12 32.5 3.3
255 2 6 4 40.626 81.251 0.423 3.18 12 34.4 3.7
256 6 2 4 40.626 81.251 0.423 3.18 12 34.6 3.8
257 2 2 8 40.839 81.678 0.424 3.16 12 37.1 4.3
258 3 6 2 40.947 81.894 0.425 3.14 12 51.9 8.4
259 6 3 2 40.947 81.894 0.425 3.14 12 41.1 5.2
260 5 0 7 40.96 81.919 0.426 3.14 12 14.7 0.7
261 6 0 6 40.964 81.929 0.426 3.14 12 22.0 1.5
262 2 7 0 41.179 82.358 0.427 3.12 6 26.5 1.1
263 7 2 0 41.179 82.358 0.427 3.12 6 16.5 0.4
264 1 3 8 41.213 82.426 0.428 3.12 12 12.6 0.5
265 3 1 8 41.213 82.426 0.428 3.12 12 13.4 0.5
266 8 0 2 41.321 82.643 0.429 3.1 12 5.2 0.1
267 3 4 6 41.338 82.677 0.429 3.1 12 31.8 3.1
268 4 3 6 41.338 82.677 0.429 3.1 12 37.7 4.4
269 2 7 1 41.495 82.99 0.43 3.09 12 41.5 5.3
270 7 2 1 41.495 82.99 0.43 3.09 12 33.6 3.4
271 3 3 7 41.707 83.414 0.432 3.07 12 54.4 9.0
272 4 5 3 41.779 83.558 0.432 3.06 12 7.0 0.1
273 5 4 3 41.779 83.558 0.432 3.06 12 35.9 3.9
274 4 4 5 41.974 83.948 0.434 3.04 12 32.4 3.1
275 2 4 7 42.08 84.16 0.435 3.03 12 28.9 2.5
276 4 2 7 42.08 84.16 0.435 3.03 12 66.4 13.2
277 2 5 6 42.085 84.17 0.435 3.03 12 56.6 9.6
278 5 2 6 42.085 84.17 0.435 3.03 12 69.1 14.3
279 1 0 9 42.097 84.194 0.435 3.03 12 10.1 0.3
280 4 0 8 42.332 84.665 0.437 3.01 12 32.5 3.1
281 3 5 5 42.347 84.693 0.437 3.01 12 26.0 2.0
282 5 3 5 42.347 84.693 0.437 3.01 12 29.2 2.5
283 7 0 5 42.347 84.693 0.437 3.01 12 24.8 1.8
284 2 7 2 42.44 84.88 0.438 3.0 12 30.1 2.7
285 7 2 2 42.44 84.88 0.438 3.0 12 21.5 1.4
286 1 7 4 42.493 84.986 0.438 2.99 12 12.5 0.5
287 7 1 4 42.493 84.986 0.438 2.99 12 6.1 0.1
288 3 6 3 42.524 85.048 0.439 2.99 12 28.5 2.4
289 6 3 3 42.524 85.048 0.439 2.99 12 6.2 0.1
290 1 1 9 42.841 85.683 0.441 2.97 12 11.9 0.4
291 8 0 3 42.896 85.792 0.442 2.96 12 15.7 0.7
292 1 5 7 43.196 86.392 0.444 2.94 12 50.3 7.3
293 5 1 7 43.196 86.392 0.444 2.94 12 13.8 0.5
294 2 0 9 43.213 86.426 0.444 2.94 12 10.8 0.3
295 1 8 0 43.414 86.828 0.446 2.92 6 62.8 5.7
296 8 1 0 43.414 86.828 0.446 2.92 6 17.4 0.4
297 2 3 8 43.448 86.895 0.446 2.92 12 13.9 0.6
298 3 2 8 43.448 86.895 0.446 2.92 12 39.3 4.4
299 2 6 5 43.462 86.924 0.447 2.92 12 61.7 11.0
300 6 2 5 43.462 86.924 0.447 2.92 12 63.0 11.4
301 1 6 6 43.572 87.144 0.447 2.91 12 11.5 0.4
302 6 1 6 43.572 87.144 0.447 2.91 12 22.8 1.5
303 1 8 1 43.727 87.455 0.449 2.9 12 27.6 2.2
304 8 1 1 43.727 87.455 0.449 2.9 12 34.7 3.4
305 4 5 4 43.979 87.958 0.451 2.89 12 32.8 3.1
306 5 4 4 43.979 87.958 0.451 2.89 12 44.9 5.7
307 2 7 3 44.01 88.02 0.451 2.88 12 63.0 11.3
308 7 2 3 44.01 88.02 0.451 2.88 12 40.3 4.6
309 5 5 0 44.156 88.312 0.452 2.87 6 68.9 6.7
310 1 4 8 44.19 88.38 0.452 2.87 12 84.4 20.2
311 4 1 8 44.19 88.38 0.452 2.87 12 62.4 11.0
312 1 2 9 44.326 88.653 0.454 2.86 12 55.2 8.6
313 2 1 9 44.326 88.653 0.454 2.86 12 45.0 5.7
314 5 5 1 44.469 88.939 0.455 2.86 12 24.7 1.7
315 4 6 0 44.527 89.053 0.455 2.85 6 3.1 0.0
316 6 4 0 44.527 89.053 0.455 2.85 6 20.2 0.6
317 1 8 2 44.668 89.336 0.456 2.85 12 27.0 2.0
318 8 1 2 44.668 89.336 0.456 2.85 12 31.0 2.7
319 3 6 4 44.721 89.441 0.457 2.84 12 7.8 0.2
320 6 3 4 44.721 89.441 0.457 2.84 12 75.0 15.8
321 4 6 1 44.84 89.68 0.458 2.84 12 10.5 0.3
322 6 4 1 44.84 89.68 0.458 2.84 12 24.0 1.6
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 4.614 9.227 9.57608 1132.6 100.0 100.0 5.6
2 1 0 1 6.273 12.546 7.04966 65.2 5.8 5.7 5.6
3 1 1 0 8.009 16.017 5.52875 410.4 36.2 36.1 5.6
4 0 0 2 8.505 17.01 5.20815 12.5 1.1 1.1 5.6
5 1 1 1 9.075 18.151 4.88348 129.7 11.4 11.4 5.6
6 2 0 0 9.258 18.515 4.78804 34.9 3.1 3.1 5.6
7 1 0 2 9.692 19.385 4.57525 230.1 20.3 20.2 5.6
8 2 0 1 10.198 20.397 4.35044 35.7 3.2 3.1 5.6
9 1 1 2 11.723 23.447 3.79099 487.2 43.0 42.6 5.6
10 1 2 0 12.288 24.575 3.61942 24.9 2.2 2.2 5.6
11 2 0 2 12.623 25.245 3.52483 141.9 12.5 12.4 5.6
12 1 2 1 13.021 26.041 3.4189 279.9 24.7 24.4 5.6
13 1 0 3 13.649 27.299 3.26416 39.5 3.5 3.4 5.6
14 3 0 0 13.964 27.928 3.19203 117.5 10.4 10.2 5.6
15 3 0 1 14.619 29.238 3.05194 12.5 1.1 1.1 5.6
16 2 1 2 15.02 30.041 2.97217 11.7 1.0 1.0 5.6
17 1 1 3 15.187 30.374 2.94035 27.9 2.5 2.4 5.6
18 3 0 2 16.441 32.882 2.72154 287.4 25.4 25.0 5.6
19 3 1 0 16.859 33.719 2.65593 21.4 1.9 1.9 5.7
20 0 0 4 17.205 34.411 2.60407 82.7 7.3 7.2 5.7
21 3 1 1 17.416 34.831 2.57358 97.8 8.6 8.5 5.7
22 2 1 3 17.904 35.808 2.50561 283.2 25.0 24.5 5.7
23 1 3 2 18.999 37.999 2.36604 67.2 5.9 5.8 5.7
24 2 0 4 19.677 39.354 2.28763 39.3 3.5 3.4 5.7
25 2 3 0 20.525 41.051 2.1969 60.5 5.3 5.2 5.7
26 4 0 2 20.739 41.479 2.17522 33.8 3.0 2.9 5.7
27 2 2 3 20.865 41.731 2.16265 297.8 26.3 25.6 5.7
28 3 2 1 20.998 41.996 2.14961 111.5 9.8 9.6 5.7
29 3 1 3 21.416 42.833 2.10952 151.7 13.4 13.0 5.7
30 1 4 0 21.63 43.26 2.08967 17.6 1.6 1.5 5.7
31 4 1 1 22.084 44.167 2.04885 11.4 1.0 1.0 5.7
32 1 0 5 22.234 44.469 2.03565 23.9 2.1 2.1 5.7
33 3 2 2 22.367 44.734 2.02419 61.1 5.4 5.2 5.7
34 4 0 3 23.006 46.011 1.97093 15.8 1.4 1.4 5.7
35 1 1 5 23.274 46.548 1.94946 24.2 2.1 2.1 5.7
36 1 4 2 23.402 46.804 1.93939 63.1 5.6 5.4 5.7
37 5 0 0 23.715 47.43 1.91522 96.4 8.5 8.2 5.7
38 2 2 4 23.977 47.954 1.8955 13.9 1.2 1.2 5.7
39 1 3 4 24.473 48.945 1.85942 20.6 1.8 1.8 5.7
40 3 3 1 25.116 50.233 1.81473 76.7 6.8 6.5 5.8
41 2 1 5 25.253 50.507 1.80554 71.3 6.3 6.1 5.8
42 5 0 2 25.374 50.748 1.79753 22.0 1.9 1.9 5.8
43 4 2 1 25.595 51.191 1.783 40.3 3.6 3.4 5.8
44 4 0 4 25.916 51.833 1.76242 17.4 1.5 1.5 5.8
45 3 3 2 26.319 52.637 1.73736 78.5 6.9 6.7 5.8
46 1 0 6 26.803 53.607 1.70821 34.0 3.0 2.9 5.8
47 5 1 1 26.996 53.991 1.69694 23.5 2.1 2.0 5.8
48 1 1 6 27.714 55.428 1.65631 35.2 3.1 3.0 5.8
49 3 1 5 28.029 56.058 1.63917 51.5 4.5 4.4 5.8
50 1 5 2 28.141 56.283 1.63317 34.9 3.1 3.0 5.8
51 1 4 4 28.205 56.409 1.6298 92.5 8.2 7.8 5.8
52 6 0 0 28.857 57.714 1.59601 45.3 4.0 3.8 5.8
53 4 3 1 29.659 59.319 1.55662 22.7 2.0 1.9 5.8
54 5 0 4 29.951 59.901 1.54287 75.1 6.6 6.3 5.8
55 6 0 2 30.317 60.634 1.52597 14.3 1.3 1.2 5.8
56 2 4 4 31.22 62.44 1.48609 17.7 1.6 1.5 5.8
57 4 1 5 31.473 62.946 1.47535 16.8 1.5 1.4 5.9
58 2 2 6 31.597 63.193 1.47018 62.4 5.5 5.2 5.9
59 5 1 4 32.461 64.922 1.43515 11.9 1.0 1.0 5.9
60 1 6 2 33.217 66.434 1.40611 17.8 1.6 1.5 5.9
61 2 5 3 33.308 66.616 1.4027 25.9 2.3 2.2 5.9
62 3 3 5 33.92 67.841 1.38033 21.4 1.9 1.8 5.9
63 3 2 6 34.438 68.875 1.3621 14.2 1.3 1.2 5.9
64 4 4 2 35.21 70.421 1.33594 17.2 1.5 1.4 5.9
65 2 6 1 35.785 71.569 1.3173 33.8 3.0 2.8 5.9
66 1 0 8 36.658 73.316 1.29017 13.6 1.2 1.1 6.0
67 5 0 6 36.788 73.575 1.28626 27.2 2.4 2.2 6.0
68 4 4 3 36.857 73.715 1.28418 18.7 1.6 1.5 6.0
69 4 0 7 37.553 75.106 1.2638 15.4 1.4 1.3 6.0
70 7 1 1 37.718 75.437 1.25908 22.0 1.9 1.8 6.0
71 3 2 7 38.698 77.396 1.23203 46.5 4.1 3.8 6.0
72 6 3 0 39.677 79.354 1.20647 33.1 2.9 2.7 6.0
73 3 6 2 40.947 81.894 1.17535 15.8 1.4 1.3 6.1
74 5 2 6 42.085 84.17 1.14928 39.8 3.5 3.2 6.1
75 6 2 5 43.462 86.924 1.1198 26.8 2.4 2.1 6.1
76 2 7 3 44.01 88.02 1.10866 15.9 1.4 1.3 6.2
77 1 4 8 44.19 88.38 1.10508 31.2 2.8 2.5 6.2
78 1 2 9 44.326 88.653 1.10238 14.3 1.3 1.1 6.2
79 6 3 4 44.721 89.441 1.09469 15.8 1.4 1.2 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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