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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BONATTITE
2, syn, f-chalkanthite
CuSO(4).3H(2)O
Monoclinic C c Z = 4
R =0.0188 NR =2715
3 .8 .23
Ref.Str.:
Ibrahim M.A., Boere R.T. (2022)
* New Journal of Chemistry, 12, 5479-5488
Doi:10.1039/D2NJ00169A
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.5708 alpha = 90.0
b = 12.9751 beta = 96.45
c = 7.3754 gamma = 90.0
Unit cell volume (cub. angs.) = 529.73
Molar volume ( cub.cm/mol.) = 79.77
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4127 0.6351 0.3507 0.0 Cu = 1.00
2 0.675 0.613 0.7672 0.0 S = 1.00
3 0.5735 0.665 0.5947 0.0 O = 1.00
4 0.8911 0.5544 0.7319 0.0 O = 1.00
5 0.4938 0.5439 0.8329 0.0 O = 1.00
6 0.738 0.6958 0.901 0.0 O = 1.00
7 0.6995 0.6943 0.2605 0.0 O = 1.00
8 0.7124 0.693 0.1267 0.0 H = 1.00
9 0.8503 0.6788 0.3432 0.0 H = 1.00
10 0.2463 0.6286 0.0989 0.0 O = 1.00
11 0.336 0.603 0.0016 0.0 H = 1.00
12 0.1556 0.692 0.0589 0.0 H = 1.00
13 0.1063 0.5905 0.433 0.0 O = 1.00
14 0.0397 0.5273 0.368 0.0 H = 1.00
15 0.0723 0.5877 0.5569 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4127 0.6351 0.3507
2 2 0.675 0.613 0.7672
3 3 0.5735 0.665 0.5947
4 4 0.8911 0.5544 0.7319
5 5 0.4938 0.5439 0.8329
6 6 0.738 0.6958 0.901
7 7 0.6995 0.6943 0.2605
8 8 0.7124 0.693 0.1267
9 9 0.8503 0.6788 0.3432
10 10 0.2463 0.6286 0.0989
11 11 0.336 0.603 0.0016
12 12 0.1556 0.692 0.0589
13 13 0.1063 0.5905 0.433
14 14 0.0397 0.5273 0.368
15 15 0.0723 0.5877 0.5569
16 1 0.4127 0.3649 0.8507
17 2 0.675 0.387 0.2672
18 3 0.5735 0.335 0.0947
19 4 0.8911 0.4456 0.2319
20 5 0.4938 0.4561 0.3329
21 6 0.738 0.3042 0.401
22 7 0.6995 0.3057 0.7605
23 8 0.7124 0.307 0.6267
24 9 0.8503 0.3212 0.8432
25 10 0.2463 0.3714 0.5989
26 11 0.336 0.397 0.5016
27 12 0.1556 0.308 0.5589
28 13 0.1063 0.4095 0.933
29 14 0.0397 0.4727 0.868
30 15 0.0723 0.4123 0.0569
31 1 0.9127 0.8649 0.8507
32 2 0.175 0.887 0.2672
33 3 0.0735 0.835 0.0947
34 4 0.3911 0.9456 0.2319
35 5 0.9938 0.9561 0.3329
36 6 0.238 0.8042 0.401
37 7 0.1995 0.8057 0.7605
38 8 0.2124 0.807 0.6267
39 9 0.3503 0.8212 0.8432
40 10 0.7463 0.8714 0.5989
41 11 0.836 0.897 0.5016
42 12 0.6556 0.808 0.5589
43 13 0.6063 0.9095 0.933
44 14 0.5397 0.9727 0.868
45 15 0.5723 0.9123 0.0569
46 1 0.9127 0.1351 0.3507
47 2 0.175 0.113 0.7672
48 3 0.0735 0.165 0.5947
49 4 0.3911 0.0544 0.7319
50 5 0.9938 0.0439 0.8329
51 6 0.238 0.1958 0.901
52 7 0.1995 0.1943 0.2605
53 8 0.2124 0.193 0.1267
54 9 0.3503 0.1788 0.3432
55 10 0.7463 0.1286 0.0989
56 11 0.836 0.103 0.0016
57 12 0.6556 0.192 0.0589
58 13 0.6063 0.0905 0.433
59 14 0.5397 0.0273 0.368
60 15 0.5723 0.0877 0.5569
X-ray density (g/cm cub.) = 2.68
MU (1/cm) = 94.118 Mass attenuation coefficient (cm**2/g) = 35.145
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 2.808 6
1.9574 3
1.956 7
1.9815 10
1.9618 13
2.3727 5
2.4456 6
2 S 1.98 4
1.4941 3
1.4716 4
1.4717 5
1.4743 6
3 O 3.264 8
2.4108 4
2.4344 5
2.3743 6
2.665 7
2.904 13
2.8631 6
3.121 7
2.8448 10
4 O 3.264 5
2.4108 3
2.4172 5
2.4264 6
2.6667 13
2.6023 13
5 O 3.264 6
2.4344 3
2.4172 4
2.415 6
2.7505 10
3.0588 10
2.9338 13
6 O 3.264 9
2.3743 3
2.4264 4
2.415 5
2.6842 7
3.1589 10
2.8631 3
3.2116 7
3.1906 10
2.8845 13
7 O 3.264 6
2.665 3
2.6842 6
2.8012 10
2.8141 13
3.121 3
3.2116 6
8 H 1.632 1
0.9976 7
9 H 1.632 1
1.0012 7
10 O 3.264 8
2.7505 5
3.1589 6
2.8012 7
2.712 13
3.0588 5
3.1584 13
2.8448 3
3.1906 6
11 H 1.632 1
0.9776 10
12 H 1.632 1
0.993 10
13 O 3.264 8
2.904 3
2.6667 4
2.8141 7
2.712 10
2.6023 4
2.9338 5
3.1584 10
2.8845 6
14 H 1.632 2
1.0002 13
1.6213 4
15 H 1.632 1
0.9545 13
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 0 2 0 6.819 13.638 0.077 138.91 2 6.4 4.0
2 1 1 0 8.701 17.403 0.098 84.45 4 76.7 708.2
3 0 2 1 9.124 18.248 0.103 76.61 4 57.8 364.3
4 1 1 -1 10.083 20.165 0.114 62.34 4 114.7 1169.4
5 1 1 1 11.124 22.247 0.125 50.84 4 66.3 318.7
6 0 0 2 12.135 24.269 0.136 42.39 2 155.0 725.6
7 1 3 0 13.062 26.125 0.147 36.3 4 104.6 565.7
8 0 4 0 13.737 27.474 0.154 32.63 2 174.7 709.9
9 0 2 2 13.971 27.941 0.157 31.48 4 19.6 17.2
10 1 3 -1 14.039 28.077 0.157 31.15 4 88.3 346.6
11 1 1 -2 14.239 28.479 0.16 30.23 4 19.9 17.0
12 1 3 1 14.819 29.638 0.166 27.76 4 101.9 411.2
13 0 4 1 15.051 30.103 0.169 26.85 4 74.0 209.6
14 1 1 2 15.746 31.493 0.176 24.37 4 125.0 543.0
15 2 0 0 16.159 32.318 0.181 23.04 2 8.9 1.3
16 1 3 -2 17.327 34.654 0.193 19.8 4 30.9 27.0
17 2 2 0 17.612 35.224 0.196 19.11 4 49.2 65.9
18 2 2 -1 18.052 36.104 0.201 18.1 4 150.7 586.3
19 0 4 2 18.49 36.98 0.206 17.17 4 68.2 113.9
20 1 3 2 18.61 37.22 0.207 16.93 4 63.9 98.5
21 1 5 0 19.137 38.274 0.213 15.92 4 62.3 88.1
22 2 0 -2 19.232 38.463 0.214 15.75 2 101.4 115.4
23 2 2 1 19.293 38.587 0.214 15.63 4 50.2 56.2
24 1 1 -3 19.593 39.186 0.218 15.11 4 28.5 17.5
25 0 2 3 19.69 39.379 0.219 14.95 4 98.4 206.2
26 1 5 -1 19.844 39.688 0.22 14.69 4 125.6 330.3
27 1 5 1 20.426 40.853 0.227 13.77 4 55.2 59.8
28 2 2 -2 20.496 40.991 0.227 13.67 4 64.6 81.3
29 0 6 0 20.867 41.734 0.231 13.13 2 28.4 7.6
30 1 1 3 21.318 42.637 0.236 12.52 4 105.0 196.9
31 2 4 0 21.46 42.919 0.237 12.33 4 22.4 8.9
32 2 0 2 21.539 43.077 0.238 12.23 2 62.2 33.7
33 0 6 1 21.801 43.601 0.241 11.9 4 87.5 129.9
34 2 4 -1 21.833 43.667 0.241 11.86 4 65.9 73.5
35 1 3 -3 22.026 44.052 0.243 11.63 4 56.9 53.7
36 1 5 -2 22.39 44.779 0.247 11.21 4 3.8 0.2
37 2 2 2 22.697 45.393 0.25 10.87 4 17.4 4.7
38 2 4 1 22.903 45.807 0.253 10.65 4 23.7 8.6
39 0 4 3 23.249 46.498 0.256 10.3 4 92.4 125.4
40 1 5 2 23.44 46.879 0.258 10.11 4 82.0 96.8
41 1 3 3 23.606 47.213 0.26 9.95 4 16.3 3.8
42 2 4 -2 23.958 47.915 0.264 9.62 4 89.3 109.3
43 0 6 2 24.431 48.862 0.268 9.2 4 6.7 0.6
44 2 2 -3 24.446 48.892 0.269 9.19 4 85.1 94.9
45 0 0 4 24.861 49.722 0.273 8.84 2 95.9 57.9
46 3 1 0 24.939 49.878 0.274 8.78 4 53.6 36.0
47 3 1 -1 25.028 50.056 0.275 8.71 4 68.8 58.8
48 1 1 -4 25.585 51.17 0.28 8.28 4 57.8 39.5
49 0 2 4 25.904 51.808 0.284 8.05 4 24.3 6.8
50 2 4 2 25.928 51.855 0.284 8.04 4 66.5 50.7
51 1 7 0 25.992 51.983 0.284 7.99 4 111.8 142.3
52 1 5 -3 26.352 52.704 0.288 7.74 4 86.4 82.3
53 3 1 1 26.472 52.943 0.289 7.66 4 61.2 40.9
54 1 7 -1 26.552 53.104 0.29 7.61 4 51.7 29.0
55 3 1 -2 26.727 53.454 0.292 7.5 4 115.0 141.4
56 2 6 0 26.874 53.748 0.293 7.41 4 31.1 10.2
57 3 3 0 26.992 53.983 0.295 7.33 4 89.0 82.8
58 1 7 1 27.02 54.04 0.295 7.31 4 50.2 26.3
59 3 3 -1 27.076 54.151 0.295 7.28 4 58.2 35.2
60 2 6 -1 27.19 54.381 0.297 7.21 4 141.0 204.3
61 2 2 3 27.323 54.646 0.298 7.13 4 109.3 121.4
62 1 1 4 27.47 54.94 0.299 7.04 4 134.1 180.6
63 2 4 -3 27.524 55.047 0.3 7.01 4 25.2 6.3
64 1 3 -4 27.603 55.206 0.301 6.97 4 53.8 28.8
65 1 5 3 27.747 55.494 0.302 6.89 4 111.3 121.5
66 2 6 1 28.107 56.213 0.306 6.69 4 117.3 131.3
67 0 8 0 28.355 56.709 0.308 6.56 2 51.9 12.6
68 0 6 3 28.405 56.811 0.309 6.53 4 110.0 112.7
69 3 3 1 28.446 56.892 0.309 6.51 4 84.9 66.9
70 2 0 -4 28.516 57.032 0.31 6.47 2 89.5 36.9
71 1 7 -2 28.636 57.272 0.311 6.41 4 75.6 52.3
72 3 3 -2 28.689 57.379 0.312 6.38 4 144.5 190.1
73 0 4 4 28.871 57.743 0.313 6.29 4 80.7 58.5
74 2 6 -2 29.022 58.045 0.315 6.22 4 45.4 18.2
75 0 8 1 29.105 58.211 0.316 6.18 4 31.6 8.8
76 1 3 4 29.399 58.799 0.319 6.04 4 81.5 57.2
77 3 1 2 29.448 58.895 0.319 6.02 4 66.9 38.4
78 2 2 -4 29.469 58.937 0.319 6.01 4 14.9 1.9
79 1 7 2 29.522 59.045 0.32 5.99 4 61.3 32.0
80 3 1 -3 29.844 59.688 0.323 5.84 4 45.5 17.3
81 2 4 3 30.197 60.394 0.326 5.69 4 56.7 26.1
82 2 6 2 30.766 61.531 0.332 5.46 4 57.6 25.8
83 3 5 0 30.812 61.625 0.332 5.44 4 32.1 8.0
84 3 5 -1 30.89 61.779 0.333 5.41 4 49.5 18.9
85 0 8 2 31.29 62.58 0.337 5.26 4 50.3 19.0
86 3 3 2 31.299 62.599 0.337 5.25 4 84.1 53.0
87 1 5 -4 31.376 62.752 0.338 5.23 4 23.5 4.1
88 3 3 -3 31.682 63.364 0.341 5.12 4 30.0 6.6
89 2 0 4 31.979 63.959 0.344 5.01 2 92.0 30.2
90 1 7 -3 32.051 64.103 0.344 4.99 4 87.1 54.0
91 1 1 -5 32.116 64.231 0.345 4.97 4 66.3 31.1
92 3 5 1 32.157 64.314 0.345 4.95 4 72.2 36.8
93 2 6 -3 32.205 64.41 0.346 4.94 4 82.2 47.5
94 2 4 -4 32.222 64.444 0.346 4.93 4 103.9 76.0
95 3 5 -2 32.383 64.767 0.348 4.88 4 56.6 22.3
96 0 2 5 32.6 65.2 0.35 4.81 4 93.2 59.6
97 2 2 4 32.872 65.743 0.352 4.72 4 16.9 1.9
98 1 5 4 33.046 66.092 0.354 4.67 4 80.0 42.6
99 1 7 3 33.294 66.589 0.356 4.6 4 15.4 1.6
100 2 8 0 33.399 66.798 0.357 4.57 4 42.4 11.7
101 0 6 4 33.437 66.874 0.358 4.56 4 63.1 25.9
102 1 9 0 33.512 67.025 0.358 4.53 4 14.0 1.3
103 3 1 3 33.634 67.268 0.36 4.5 4 53.0 18.0
104 2 8 -1 33.677 67.354 0.36 4.49 4 42.7 11.7
105 4 0 0 33.821 67.643 0.361 4.45 2 108.5 37.3
106 1 3 -5 33.884 67.769 0.362 4.43 4 64.2 26.0
107 1 9 -1 33.994 67.987 0.363 4.4 4 100.6 63.4
108 3 1 -4 34.149 68.298 0.364 4.36 4 62.6 24.4
109 1 1 5 34.172 68.345 0.365 4.35 4 51.4 16.4
110 1 9 1 34.399 68.797 0.367 4.29 4 39.5 9.6
111 2 8 1 34.488 68.977 0.368 4.27 4 16.5 1.7
112 4 2 -1 34.561 69.122 0.368 4.25 4 49.1 14.6
113 2 6 3 34.662 69.325 0.369 4.23 4 111.8 75.3
114 4 2 0 34.69 69.379 0.369 4.22 4 13.2 1.0
115 0 8 3 34.755 69.51 0.37 4.2 4 41.7 10.4
116 3 5 2 34.835 69.669 0.371 4.18 4 9.6 0.5
117 4 0 -2 34.922 69.844 0.372 4.16 2 107.4 34.2
118 3 5 -3 35.197 70.394 0.374 4.1 4 52.5 16.1
119 0 4 5 35.218 70.435 0.374 4.09 4 19.7 2.3
120 2 8 -2 35.308 70.616 0.375 4.07 4 62.7 22.9
121 2 2 -5 35.357 70.715 0.376 4.06 4 99.9 57.7
122 3 3 3 35.365 70.729 0.376 4.06 4 60.8 21.4
123 2 4 4 35.48 70.959 0.377 4.03 4 71.1 29.1
124 4 2 -2 35.778 71.556 0.38 3.97 4 16.3 1.5
125 1 9 -2 35.817 71.633 0.38 3.96 4 42.8 10.3
126 3 3 -4 35.868 71.737 0.38 3.95 4 53.6 16.1
127 1 3 5 35.891 71.782 0.381 3.94 4 36.7 7.6
128 3 7 0 36.088 72.177 0.382 3.9 4 43.0 10.3
129 4 2 1 36.157 72.314 0.383 3.89 4 81.8 37.1
130 3 7 -1 36.16 72.32 0.383 3.89 4 12.9 0.9
131 0 10 0 36.417 72.834 0.385 3.83 2 18.1 0.9
132 2 6 -4 36.559 73.117 0.387 3.8 4 12.0 0.8
133 1 9 2 36.607 73.213 0.387 3.8 4 43.3 10.1
134 1 7 -4 36.611 73.221 0.387 3.79 4 64.8 22.7
135 2 8 2 36.89 73.781 0.39 3.74 4 76.5 31.2
136 0 10 1 37.077 74.155 0.391 3.71 4 31.6 5.3
137 4 4 -1 37.115 74.229 0.392 3.7 4 42.6 9.6
138 4 4 0 37.239 74.479 0.393 3.68 4 92.3 44.6
139 1 5 -5 37.3 74.599 0.393 3.66 4 108.8 61.8
140 3 7 1 37.338 74.676 0.394 3.66 4 98.6 50.7
141 3 7 -2 37.55 75.1 0.396 3.62 4 80.0 33.0
142 2 4 -5 37.889 75.777 0.399 3.56 4 39.3 7.8
143 4 0 2 38.074 76.147 0.4 3.53 2 119.0 35.6
144 1 7 4 38.172 76.343 0.401 3.52 4 66.8 22.3
145 2 8 -3 38.217 76.434 0.402 3.51 4 43.7 9.5
146 4 2 -3 38.287 76.573 0.402 3.5 4 98.5 48.4
147 4 4 -2 38.299 76.597 0.402 3.5 4 84.3 35.4
148 4 4 1 38.668 77.337 0.406 3.44 4 49.8 12.1
149 3 5 3 38.726 77.452 0.406 3.43 4 93.8 43.0
150 3 1 4 38.879 77.758 0.407 3.41 4 30.2 4.4
151 4 2 2 38.903 77.805 0.408 3.4 4 16.4 1.3
152 1 9 -3 38.904 77.807 0.408 3.4 4 85.0 35.0
153 0 10 2 39.034 78.067 0.409 3.38 4 16.2 1.3
154 0 0 6 39.096 78.193 0.409 3.38 2 23.4 1.3
155 3 5 -4 39.214 78.428 0.41 3.36 4 52.3 13.1
156 1 5 5 39.236 78.472 0.411 3.36 4 61.1 17.9
157 2 2 5 39.266 78.531 0.411 3.35 4 37.7 6.8
158 1 1 -6 39.282 78.564 0.411 3.35 4 59.2 16.7
159 0 8 4 39.366 78.733 0.412 3.34 4 67.0 21.3
160 0 6 5 39.41 78.819 0.412 3.33 4 100.9 48.4
161 3 1 -5 39.505 79.01 0.413 3.32 4 40.3 7.7
162 2 6 4 39.662 79.323 0.414 3.3 4 29.4 4.1
163 3 7 2 39.865 79.731 0.416 3.27 4 74.4 25.8
164 0 2 6 39.919 79.838 0.417 3.26 4 10.1 0.5
165 1 9 3 40.055 80.109 0.418 3.25 4 35.5 5.8
166 3 7 -3 40.211 80.423 0.419 3.23 4 11.5 0.6
167 2 8 3 40.521 81.042 0.422 3.19 4 52.7 12.6
168 3 3 4 40.522 81.045 0.422 3.19 4 15.0 1.0
169 4 4 -3 40.756 81.511 0.424 3.16 4 20.9 2.0
170 1 3 -6 40.921 81.843 0.425 3.15 4 71.7 23.0
171 2 10 0 40.969 81.939 0.426 3.14 4 101.4 46.0
172 3 3 -5 41.142 82.284 0.427 3.12 4 67.3 20.2
173 4 0 -4 41.207 82.413 0.428 3.12 2 45.7 4.6
174 2 10 -1 41.228 82.456 0.428 3.11 4 78.0 27.0
175 4 6 -1 41.242 82.483 0.428 3.11 4 42.7 8.1
176 2 0 -6 41.306 82.613 0.428 3.11 2 121.5 32.7
177 4 4 2 41.362 82.724 0.429 3.1 4 114.9 58.3
178 4 6 0 41.363 82.725 0.429 3.1 4 11.0 0.5
179 1 1 6 41.571 83.142 0.431 3.08 4 62.9 17.3
180 2 4 5 41.72 83.44 0.432 3.06 4 40.1 7.0
181 1 11 0 41.889 83.778 0.433 3.05 4 81.9 29.1
182 2 10 1 41.987 83.973 0.434 3.04 4 84.8 31.2
183 2 6 -5 41.995 83.989 0.434 3.04 4 29.1 3.7
184 4 2 -4 42.02 84.04 0.435 3.04 4 31.5 4.3
185 2 2 -6 42.119 84.239 0.435 3.03 4 13.8 0.8
186 1 7 -5 42.234 84.468 0.436 3.02 4 83.8 30.2
187 0 10 3 42.237 84.474 0.436 3.02 4 68.1 19.9
188 2 8 -4 42.33 84.661 0.437 3.01 4 92.6 36.8
189 1 11 -1 42.336 84.672 0.437 3.01 4 26.9 3.1
190 0 4 6 42.365 84.73 0.437 3.01 4 12.2 0.6
191 4 6 -2 42.394 84.789 0.438 3.0 4 34.2 5.0
192 3 9 0 42.691 85.381 0.44 2.98 4 60.1 15.3
193 1 11 1 42.714 85.427 0.44 2.98 4 30.8 4.0
194 4 6 1 42.756 85.512 0.441 2.97 4 35.6 5.4
195 3 9 -1 42.759 85.518 0.441 2.97 4 57.7 14.1
196 2 10 -2 42.759 85.518 0.441 2.97 4 78.7 26.2
197 4 2 3 42.864 85.729 0.442 2.96 4 73.6 22.9
198 1 9 -4 43.191 86.381 0.444 2.94 4 43.8 8.0
199 1 3 6 43.193 86.386 0.444 2.94 4 41.2 7.1
200 3 7 3 43.622 87.244 0.448 2.91 4 71.2 21.0
201 3 5 4 43.771 87.542 0.449 2.9 4 2.6 0.0
202 3 9 1 43.891 87.781 0.45 2.89 4 71.0 20.8
203 5 1 -1 43.981 87.962 0.451 2.89 4 53.8 11.9
204 1 11 -2 44.05 88.1 0.451 2.88 4 89.0 32.6
205 3 9 -2 44.095 88.19 0.452 2.88 4 50.5 10.5
206 3 7 -4 44.099 88.198 0.452 2.88 4 48.7 9.7
207 1 7 5 44.121 88.242 0.452 2.88 4 25.7 2.7
208 1 5 -6 44.166 88.332 0.452 2.87 4 20.0 1.6
209 2 10 2 44.267 88.535 0.453 2.87 4 78.4 25.2
210 5 1 0 44.29 88.579 0.453 2.87 4 37.6 5.8
211 3 5 -5 44.385 88.769 0.454 2.86 4 62.4 15.9
212 4 4 -4 44.449 88.897 0.455 2.86 4 39.8 6.5
213 2 4 -6 44.547 89.095 0.455 2.85 4 109.7 48.9
214 1 9 4 44.698 89.396 0.457 2.84 4 34.9 4.9
215 1 11 2 44.803 89.606 0.457 2.84 4 70.5 20.1
216 4 6 -3 44.81 89.619 0.457 2.84 4 81.8 27.1
217 5 1 -2 44.939 89.878 0.459 2.83 4 10.1 0.4
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 1 0 8.701 17.403 5.09154 708.2 60.6 60.7 5.6
2 0 2 1 9.124 18.248 4.85769 364.3 31.2 31.2 5.6
3 1 1 -1 10.083 20.165 4.39991 1169.4 100.0 100.0 5.6
4 1 1 1 11.124 22.247 3.99262 318.7 27.3 27.2 5.6
5 0 0 2 12.135 24.269 3.66436 725.6 62.0 61.9 5.6
6 1 3 0 13.062 26.125 3.40811 565.7 48.4 48.2 5.6
7 0 4 0 13.737 27.474 3.24377 709.9 60.7 60.4 5.6
8 0 2 2 13.971 27.941 3.19058 17.2 1.5 1.5 5.6
9 1 3 -1 14.039 28.077 3.17542 346.6 29.6 29.5 5.6
10 1 1 -2 14.239 28.479 3.13155 17.0 1.5 1.4 5.6
11 1 3 1 14.819 29.638 3.01169 411.2 35.2 34.9 5.6
12 0 4 1 15.051 30.103 2.96621 209.6 17.9 17.8 5.6
13 1 1 2 15.746 31.493 2.83838 543.0 46.4 46.0 5.6
14 1 3 -2 17.327 34.654 2.58638 27.0 2.3 2.3 5.7
15 2 2 0 17.612 35.224 2.54577 65.9 5.6 5.6 5.7
16 2 2 -1 18.052 36.104 2.48574 586.3 50.1 49.5 5.7
17 0 4 2 18.49 36.98 2.42884 113.9 9.7 9.6 5.7
18 1 3 2 18.61 37.22 2.41371 98.5 8.4 8.3 5.7
19 1 5 0 19.137 38.274 2.34965 88.1 7.5 7.4 5.7
20 2 0 -2 19.232 38.463 2.33851 115.4 9.9 9.7 5.7
21 2 2 1 19.293 38.587 2.33131 56.2 4.8 4.7 5.7
22 1 1 -3 19.593 39.186 2.29702 17.5 1.5 1.5 5.7
23 0 2 3 19.69 39.379 2.28619 206.2 17.6 17.4 5.7
24 1 5 -1 19.844 39.688 2.26914 330.3 28.2 27.8 5.7
25 1 5 1 20.426 40.853 2.20708 59.8 5.1 5.0 5.7
26 2 2 -2 20.496 40.991 2.19995 81.3 7.0 6.8 5.7
27 1 1 3 21.318 42.637 2.11878 196.9 16.8 16.5 5.7
28 2 0 2 21.539 43.077 2.09811 33.7 2.9 2.8 5.7
29 0 6 1 21.801 43.601 2.07411 129.9 11.1 10.9 5.7
30 2 4 -1 21.833 43.667 2.07115 73.5 6.3 6.2 5.7
31 1 3 -3 22.026 44.052 2.05392 53.7 4.6 4.5 5.7
32 0 4 3 23.249 46.498 1.95141 125.4 10.7 10.5 5.7
33 1 5 2 23.44 46.879 1.93644 96.8 8.3 8.1 5.7
34 2 4 -2 23.958 47.915 1.89695 109.3 9.3 9.1 5.7
35 2 2 -3 24.446 48.892 1.86134 94.9 8.1 7.9 5.7
36 0 0 4 24.861 49.722 1.83218 57.9 5.0 4.8 5.7
37 3 1 0 24.939 49.878 1.8268 36.0 3.1 3.0 5.7
38 3 1 -1 25.028 50.056 1.82072 58.8 5.0 4.9 5.7
39 1 1 -4 25.585 51.17 1.78367 39.5 3.4 3.3 5.8
40 2 4 2 25.928 51.855 1.76171 57.5 4.9 4.8 5.8
41 1 7 0 25.992 51.983 1.75766 142.3 12.2 11.8 5.8
42 1 5 -3 26.352 52.704 1.73531 82.3 7.0 6.8 5.8
43 3 1 1 26.472 52.943 1.72803 40.9 3.5 3.4 5.8
44 1 7 -1 26.552 53.104 1.72319 29.0 2.5 2.4 5.8
45 3 1 -2 26.727 53.454 1.71273 141.4 12.1 11.7 5.8
46 3 3 0 26.992 53.983 1.69718 109.1 9.3 9.0 5.8
47 3 3 -1 27.076 54.151 1.6923 35.2 3.0 2.9 5.8
48 2 6 -1 27.19 54.381 1.6857 204.3 17.5 16.9 5.8
49 2 2 3 27.323 54.646 1.67814 121.4 10.4 10.0 5.8
50 1 1 4 27.47 54.94 1.66986 180.6 15.4 14.9 5.8
51 1 3 -4 27.603 55.206 1.66243 28.8 2.5 2.4 5.8
52 1 5 3 27.747 55.494 1.6545 121.5 10.4 10.0 5.8
53 2 6 1 28.107 56.213 1.63502 131.3 11.2 10.8 5.8
54 0 8 0 28.355 56.709 1.62189 12.6 1.1 1.0 5.8
55 0 6 3 28.405 56.811 1.61923 112.7 9.6 9.3 5.8
56 3 3 1 28.446 56.892 1.61711 66.9 5.7 5.5 5.8
57 2 0 -4 28.516 57.032 1.61347 36.9 3.2 3.0 5.8
58 1 7 -2 28.636 57.272 1.6073 52.3 4.5 4.3 5.8
59 3 3 -2 28.689 57.379 1.60454 190.1 16.3 15.7 5.8
60 0 4 4 28.871 57.743 1.59529 58.5 5.0 4.8 5.8
61 2 6 -2 29.022 58.045 1.58771 18.2 1.6 1.5 5.8
62 1 3 4 29.399 58.799 1.56914 57.2 4.9 4.7 5.8
63 3 1 2 29.448 58.895 1.5668 40.3 3.4 3.3 5.8
64 1 7 2 29.522 59.045 1.56319 32.0 2.7 2.6 5.8
65 3 1 -3 29.844 59.688 1.54788 17.3 1.5 1.4 5.8
66 2 4 3 30.197 60.394 1.53146 26.1 2.2 2.1 5.8
67 2 6 2 30.766 61.531 1.50584 25.8 2.2 2.1 5.8
68 3 5 -1 30.89 61.779 1.50039 18.9 1.6 1.5 5.8
69 3 3 2 31.299 62.599 1.4827 72.0 6.2 5.9 5.8
70 2 0 4 31.979 63.959 1.45442 30.2 2.6 2.5 5.9
71 1 7 -3 32.051 64.103 1.4515 54.0 4.6 4.4 5.9
72 1 1 -5 32.116 64.231 1.4489 31.1 2.7 2.5 5.9
73 3 5 1 32.157 64.314 1.44724 36.8 3.2 3.0 5.9
74 2 4 -4 32.222 64.444 1.44463 123.5 10.6 10.1 5.9
75 3 5 -2 32.383 64.767 1.43821 22.3 1.9 1.8 5.9
76 0 2 5 32.6 65.2 1.42971 59.6 5.1 4.8 5.9
77 1 5 4 33.046 66.092 1.41255 42.6 3.6 3.5 5.9
78 2 8 0 33.399 66.798 1.39933 11.7 1.0 1.0 5.9
79 0 6 4 33.437 66.874 1.39791 25.9 2.2 2.1 5.9
80 3 1 3 33.634 67.268 1.39068 18.0 1.5 1.5 5.9
81 4 0 0 33.821 67.643 1.38388 37.3 3.2 3.0 5.9
82 1 3 -5 33.884 67.769 1.38163 26.0 2.2 2.1 5.9
83 1 9 -1 33.994 67.987 1.37771 63.4 5.4 5.1 5.9
84 3 1 -4 34.149 68.298 1.37219 40.7 3.5 3.3 5.9
85 4 2 -1 34.561 69.122 1.35784 14.6 1.2 1.2 5.9
86 2 6 3 34.662 69.325 1.35436 76.3 6.5 6.2 5.9
87 4 0 -2 34.922 69.844 1.34556 34.2 2.9 2.8 5.9
88 3 5 -3 35.197 70.394 1.33639 18.4 1.6 1.5 5.9
89 2 8 -2 35.308 70.616 1.33273 22.9 2.0 1.8 5.9
90 2 2 -5 35.357 70.715 1.33111 79.1 6.8 6.4 5.9
91 2 4 4 35.48 70.959 1.32712 29.1 2.5 2.3 5.9
92 3 3 -4 35.868 71.737 1.31464 23.7 2.0 1.9 5.9
93 4 2 1 36.157 72.314 1.30556 38.0 3.2 3.1 5.9
94 1 7 -4 36.611 73.221 1.29161 32.9 2.8 2.6 6.0
95 2 8 2 36.89 73.781 1.28319 31.2 2.7 2.5 6.0
96 4 4 0 37.239 74.479 1.27288 44.6 3.8 3.6 6.0
97 1 5 -5 37.3 74.599 1.27113 61.8 5.3 4.9 6.0
98 3 7 1 37.338 74.676 1.27 50.7 4.3 4.1 6.0
99 3 7 -2 37.55 75.1 1.26389 33.0 2.8 2.6 6.0
100 4 0 2 38.074 76.147 1.24909 35.6 3.0 2.8 6.0
101 1 7 4 38.172 76.343 1.24637 22.3 1.9 1.8 6.0
102 4 2 -3 38.287 76.573 1.2432 83.8 7.2 6.7 6.0
103 4 4 1 38.668 77.337 1.23282 12.1 1.0 1.0 6.0
104 3 5 3 38.726 77.452 1.23127 43.0 3.7 3.4 6.0
105 1 9 -3 38.904 77.807 1.22654 40.8 3.5 3.2 6.0
106 1 5 5 39.236 78.472 1.21781 31.0 2.6 2.5 6.0
107 1 1 -6 39.282 78.564 1.21661 23.5 2.0 1.9 6.0
108 0 8 4 39.366 78.733 1.21442 21.3 1.8 1.7 6.0
109 0 6 5 39.41 78.819 1.2133 48.4 4.1 3.8 6.0
110 3 7 2 39.865 79.731 1.20171 25.8 2.2 2.0 6.0
111 2 8 3 40.521 81.042 1.18554 13.7 1.2 1.1 6.1
112 1 3 -6 40.921 81.843 1.17596 23.0 2.0 1.8 6.1
113 2 10 0 40.969 81.939 1.17482 46.0 3.9 3.6 6.1
114 3 3 -5 41.142 82.284 1.17076 20.2 1.7 1.6 6.1
115 2 10 -1 41.228 82.456 1.16876 39.7 3.4 3.1 6.1
116 2 0 -6 41.306 82.613 1.16694 32.7 2.8 2.6 6.1
117 4 4 2 41.362 82.724 1.16565 58.8 5.0 4.6 6.1
118 1 1 6 41.571 83.142 1.16086 17.3 1.5 1.4 6.1
119 1 11 0 41.889 83.778 1.15365 29.1 2.5 2.3 6.1
120 2 10 1 41.987 83.973 1.15146 34.8 3.0 2.7 6.1
121 1 7 -5 42.234 84.468 1.14598 50.1 4.3 3.9 6.1
122 2 8 -4 42.33 84.661 1.14386 39.9 3.4 3.1 6.1
123 3 9 0 42.691 85.381 1.13604 19.4 1.7 1.5 6.1
124 2 10 -2 42.759 85.518 1.13457 45.7 3.9 3.6 6.1
125 4 2 3 42.864 85.729 1.13232 22.9 2.0 1.8 6.1
126 1 9 -4 43.191 86.381 1.12544 15.2 1.3 1.2 6.1
127 3 7 3 43.622 87.244 1.11652 21.0 1.8 1.6 6.2
128 3 9 1 43.891 87.781 1.11106 20.8 1.8 1.6 6.2
129 5 1 -1 43.981 87.962 1.10924 11.9 1.0 0.9 6.2
130 1 11 -2 44.05 88.1 1.10786 32.6 2.8 2.5 6.2
131 3 9 -2 44.095 88.19 1.10696 22.9 2.0 1.8 6.2
132 2 10 2 44.267 88.535 1.10354 30.9 2.6 2.4 6.2
133 3 5 -5 44.385 88.769 1.10123 15.9 1.4 1.2 6.2
134 2 4 -6 44.547 89.095 1.09805 48.9 4.2 3.8 6.2
135 4 6 -3 44.81 89.619 1.09298 47.2 4.0 3.6 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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