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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CHLOROTHIONITE
1
K(2)CuCl(2)SO(4)
Orthorhombic P nma Z = 4
R =0.032 NR =839
28 .2 .1989
Ref.Str.:
G.Giacovazzo, E.Scandale, F.Scordari (1976)
* Z. Kristallogr., 144, 226-237
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.732 alpha = 90.0
b = 6.078 beta = 90.0
c = 16.292 gamma = 90.0
Unit cell volume (cub. angs.) = 765.64
Molar volume ( cub.cm/mol.) = 115.29
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.6212 0.75 0.4615 0.0 Cu = 1.00
2 0.3821 0.25 0.2808 0.0 K = 1.00
3 0.1193 0.75 0.405 0.0 K = 1.00
4 0.6026 0.25 0.4515 0.0 Cl = 1.00
5 0.8402 0.75 0.5526 0.0 Cl = 1.00
6 0.6296 0.75 0.3024 0.0 S = 1.00
7 0.7758 0.75 0.3629 0.0 O = 1.00
8 0.6324 0.9481 0.2518 0.0 O = 1.00
9 0.4752 0.75 0.3587 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.6212 0.75 0.4615
2 2 0.3821 0.25 0.2808
3 3 0.1193 0.75 0.405
4 4 0.6026 0.25 0.4515
5 5 0.8402 0.75 0.5526
6 6 0.6296 0.75 0.3024
7 7 0.7758 0.75 0.3629
8 8 0.6324 0.9481 0.2518
9 9 0.4752 0.75 0.3587
10 1 0.8788 0.25 0.9615
11 2 0.1179 0.75 0.7808
12 3 0.3807 0.25 0.905
13 4 0.8974 0.75 0.9515
14 5 0.6598 0.25 0.0526
15 6 0.8704 0.25 0.8024
16 7 0.7242 0.25 0.8629
17 8 0.8676 0.0519 0.7518
18 9 0.0248 0.25 0.8587
19 8 0.8676 0.4481 0.7518
20 8 0.6324 0.5519 0.2518
21 1 0.1212 0.75 0.0385
22 2 0.8821 0.25 0.2192
23 3 0.6193 0.75 0.095
24 4 0.1026 0.25 0.0485
25 5 0.3402 0.75 0.9474
26 6 0.1296 0.75 0.1976
27 7 0.2758 0.75 0.1371
28 8 0.1324 0.9481 0.2482
29 9 0.9752 0.75 0.1413
30 1 0.3788 0.25 0.5385
31 2 0.6179 0.75 0.7192
32 3 0.8807 0.25 0.595
33 4 0.3974 0.75 0.5485
34 5 0.1598 0.25 0.4474
35 6 0.3704 0.25 0.6976
36 7 0.2242 0.25 0.6371
37 8 0.3676 0.0519 0.7482
38 9 0.5248 0.25 0.6413
39 8 0.3676 0.4481 0.7482
40 8 0.1324 0.5519 0.2482
X-ray density (g/cm cub.) = 2.68
MU (1/cm) = 222.467 Mass attenuation coefficient (cm**2/g) = 83.096
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.348 6
3.0468 4
3.0468 4
2.2517 5
2.0023 7
2.0197 9
2.2368 4
2 K 3.768 8
3.262 4
2.7085 8
3.3711 9
3.3711 9
2.7085 8
2.716 8
3.2127 5
2.716 8
3 K 3.768 8
3.231 5
2.7431 7
2.8533 9
2.8259 8
3.1764 4
3.1322 5
3.1322 5
2.8259 8
4 Cl 4.344 14
3.9145 5
3.9145 5
3.6211 7
3.6211 7
3.7424 8
3.5344 9
3.5344 9
3.7424 8
3.775 4
3.775 4
4.3088 5
3.4244 5
4.2076 7
3.1502 9
5 Cl 4.344 12
3.9145 4
3.9145 4
3.1304 7
4.236 9
3.7342 8
3.7342 8
4.3088 4
3.4244 4
4.2755 5
4.2755 5
4.1558 9
4.1558 9
6 S 2.52 4
1.4998 7
1.4594 8
1.5055 9
1.4594 8
7 O 3.804 8
3.6211 4
3.6211 4
3.1304 5
2.4404 8
2.3252 9
2.4404 8
3.5418 8
3.5418 8
8 O 3.804 8
3.7424 4
2.4404 7
2.4414 9
3.7342 5
3.6699 8
2.4081 8
3.5418 7
3.4229 9
9 O 3.804 8
3.5344 4
3.5344 4
2.3252 7
2.4414 8
2.4414 8
3.4229 8
3.1502 4
3.4229 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 0 0 2 5.426 10.852 0.061 220.7 2 37.6 106.5
2 1 0 1 6.331 12.662 0.072 161.51 4 87.0 834.2
3 0 1 1 7.774 15.548 0.088 106.36 4 76.8 427.9
4 1 0 2 7.895 15.79 0.089 103.06 4 12.0 10.2
5 1 1 1 9.671 19.342 0.109 67.95 8 81.8 620.8
6 1 0 3 9.981 19.963 0.113 63.66 4 4.5 0.9
7 1 1 2 10.771 21.542 0.121 54.36 8 9.0 6.0
8 0 0 4 10.901 21.803 0.123 53.02 2 108.6 213.4
9 0 1 3 10.965 21.93 0.123 52.38 4 68.3 166.8
10 2 0 0 11.493 22.986 0.129 47.49 2 1.5 0.0
11 2 0 1 11.816 23.633 0.133 44.81 4 122.8 460.8
12 1 0 4 12.342 24.685 0.139 40.9 4 3.4 0.3
13 1 1 3 12.399 24.798 0.139 40.51 8 9.0 4.5
14 2 0 2 12.741 25.482 0.143 38.26 4 0.6 0.0
15 2 1 0 13.659 27.317 0.153 33.03 4 169.5 647.4
16 2 1 1 13.935 27.87 0.156 31.65 8 2.6 0.3
17 2 0 3 14.157 28.313 0.159 30.6 4 172.1 618.8
18 1 1 4 14.389 28.777 0.161 29.56 8 3.5 0.5
19 0 2 0 14.683 29.365 0.165 28.31 2 386.3 1441.5
20 2 1 2 14.736 29.472 0.165 28.09 8 81.9 257.1
21 1 0 5 14.864 29.729 0.167 27.58 4 140.4 371.2
22 0 1 5 15.559 31.117 0.174 25.0 4 74.2 94.0
23 0 2 2 15.696 31.391 0.176 24.54 4 127.6 272.4
24 2 0 4 15.945 31.889 0.178 23.72 4 1.6 0.0
25 2 1 3 15.989 31.979 0.179 23.57 8 20.0 12.8
26 1 2 1 16.046 32.093 0.179 23.39 8 75.7 182.8
27 0 0 6 16.48 32.96 0.184 22.08 2 103.1 80.1
28 1 1 5 16.626 33.253 0.186 21.66 8 116.4 400.8
29 1 2 2 16.756 33.511 0.187 21.3 8 9.7 2.7
30 1 0 6 17.497 34.995 0.195 19.38 4 51.7 35.3
31 2 1 4 17.61 35.219 0.196 19.11 8 64.2 107.4
32 3 0 1 17.613 35.226 0.196 19.11 4 1.3 0.0
33 1 2 3 17.882 35.765 0.199 18.48 8 4.0 0.4
34 2 0 5 18.009 36.018 0.201 18.2 4 210.9 552.5
35 3 0 2 18.268 36.537 0.203 17.64 4 13.4 2.2
36 0 2 4 18.436 36.872 0.205 17.29 4 14.9 2.6
37 2 2 0 18.808 37.616 0.209 16.54 4 7.0 0.6
38 2 2 1 19.017 38.034 0.212 16.14 8 24.1 12.8
39 1 1 6 19.043 38.086 0.212 16.09 8 46.9 48.3
40 3 1 1 19.151 38.301 0.213 15.89 8 5.7 0.7
41 3 0 3 19.318 38.637 0.215 15.59 4 15.1 2.4
42 1 2 4 19.364 38.728 0.215 15.51 8 5.4 0.6
43 2 1 5 19.52 39.039 0.217 15.24 8 6.8 0.9
44 2 2 2 19.632 39.265 0.218 15.04 8 6.5 0.9
45 3 1 2 19.762 39.525 0.219 14.82 8 4.8 0.5
46 1 0 7 20.22 40.44 0.224 14.09 4 36.5 12.8
47 2 0 6 20.283 40.566 0.225 13.99 4 5.4 0.3
48 2 2 3 20.623 41.247 0.229 13.48 8 229.1 965.8
49 3 0 4 20.712 41.425 0.23 13.35 4 73.7 49.5
50 3 1 3 20.748 41.496 0.23 13.3 8 14.6 3.9
51 0 1 7 20.756 41.512 0.23 13.29 4 8.4 0.6
52 1 2 5 21.139 42.278 0.234 12.76 8 120.3 252.0
53 1 1 7 21.6 43.2 0.239 12.15 8 42.4 29.8
54 2 1 6 21.66 43.32 0.24 12.08 8 32.0 16.9
55 2 2 4 21.949 43.897 0.243 11.72 8 5.6 0.5
56 3 1 4 22.067 44.135 0.244 11.58 8 54.4 46.8
57 0 0 8 22.225 44.449 0.246 11.4 2 67.7 17.8
58 0 2 6 22.36 44.719 0.247 11.24 4 17.6 2.4
59 3 0 5 22.399 44.799 0.247 11.2 4 123.6 116.8
60 0 3 1 22.527 45.055 0.249 11.06 4 8.9 0.6
61 2 0 7 22.725 45.45 0.251 10.84 4 111.2 91.4
62 1 0 8 23.025 46.051 0.254 10.52 4 116.1 96.8
63 1 2 6 23.157 46.313 0.255 10.39 8 46.7 30.9
64 3 2 1 23.248 46.497 0.256 10.3 8 3.1 0.1
65 1 3 1 23.32 46.64 0.257 10.22 8 66.7 62.0
66 4 0 0 23.484 46.968 0.259 10.06 2 296.8 302.5
67 2 2 5 23.565 47.129 0.26 9.99 8 120.3 197.3
68 4 0 1 23.658 47.317 0.26 9.9 4 17.7 2.1
69 3 1 5 23.677 47.354 0.261 9.88 8 126.7 216.3
70 3 2 2 23.774 47.547 0.262 9.79 8 9.5 1.2
71 1 3 2 23.844 47.688 0.262 9.72 8 8.1 0.9
72 0 3 3 23.941 47.882 0.263 9.63 4 104.7 72.1
73 2 1 7 23.989 47.978 0.264 9.59 8 8.1 0.9
74 4 0 2 24.177 48.354 0.266 9.42 4 38.7 9.7
75 1 1 8 24.277 48.555 0.267 9.33 8 117.1 174.7
76 3 0 6 24.334 48.669 0.267 9.28 4 125.6 99.8
77 3 2 3 24.63 49.26 0.271 9.03 8 16.4 3.3
78 1 3 3 24.698 49.397 0.271 8.97 8 2.1 0.1
79 4 1 0 24.718 49.437 0.271 8.96 4 27.3 4.5
80 4 1 1 24.886 49.773 0.273 8.82 8 7.5 0.7
81 4 0 3 25.023 50.046 0.275 8.71 4 20.2 2.4
82 2 0 8 25.309 50.619 0.278 8.49 4 1.9 0.0
83 1 2 7 25.379 50.758 0.278 8.44 8 30.5 10.7
84 4 1 2 25.386 50.772 0.278 8.43 8 15.0 2.6
85 2 3 0 25.419 50.839 0.279 8.41 4 101.8 59.5
86 2 2 6 25.432 50.864 0.279 8.4 8 1.4 0.0
87 3 1 6 25.538 51.076 0.28 8.32 8 113.6 146.6
88 2 3 1 25.584 51.169 0.28 8.28 8 1.9 0.0
89 3 2 4 25.793 51.586 0.282 8.13 8 69.7 54.0
90 1 3 4 25.859 51.719 0.283 8.08 8 11.3 1.4
91 1 0 9 25.914 51.828 0.284 8.04 4 26.1 3.7
92 2 3 2 26.074 52.148 0.285 7.93 8 12.1 1.6
93 4 0 4 26.173 52.347 0.286 7.86 4 135.2 98.1
94 4 1 3 26.203 52.407 0.287 7.84 8 45.1 21.8
95 0 1 9 26.359 52.717 0.288 7.74 4 25.6 3.5
96 2 1 8 26.481 52.961 0.289 7.66 8 5.4 0.3
97 3 0 7 26.483 52.966 0.289 7.66 4 46.8 11.5
98 0 3 5 26.596 53.192 0.291 7.58 4 84.0 36.5
99 2 3 3 26.877 53.753 0.293 7.4 8 12.3 1.5
100 1 1 9 27.067 54.133 0.295 7.29 8 25.2 6.3
101 0 2 8 27.085 54.17 0.296 7.27 4 126.4 79.3
102 3 2 5 27.236 54.472 0.297 7.18 8 109.4 117.2
103 1 3 5 27.3 54.6 0.298 7.14 8 93.2 84.7
104 4 1 4 27.318 54.637 0.298 7.13 8 2.0 0.0
105 2 2 7 27.518 55.037 0.3 7.02 8 165.5 262.3
106 4 0 5 27.602 55.205 0.301 6.97 4 11.0 0.6
107 3 1 7 27.619 55.238 0.301 6.96 8 48.6 22.5
108 1 2 8 27.78 55.561 0.303 6.87 8 110.6 114.6
109 2 3 4 27.973 55.946 0.304 6.76 8 16.6 2.5
110 2 0 9 28.025 56.05 0.305 6.73 4 46.7 10.0
111 4 2 0 28.182 56.363 0.307 6.65 4 215.4 210.5
112 0 0 10 28.216 56.432 0.307 6.63 2 102.0 23.5
113 4 2 1 28.335 56.671 0.308 6.57 8 5.0 0.2
114 4 1 5 28.708 57.417 0.312 6.37 8 32.4 9.2
115 4 2 2 28.793 57.585 0.313 6.33 8 95.5 78.9
116 3 0 8 28.82 57.64 0.313 6.32 4 122.6 64.8
117 1 0 10 28.893 57.786 0.314 6.28 4 35.2 5.3
118 3 2 6 28.932 57.865 0.314 6.26 8 113.8 110.6
119 1 3 6 28.994 57.987 0.315 6.23 8 43.5 16.1
120 3 3 1 29.072 58.144 0.315 6.2 8 2.6 0.1
121 2 1 9 29.12 58.241 0.316 6.17 8 1.1 0.0
122 4 0 6 29.285 58.569 0.318 6.09 4 94.4 37.1
123 2 3 5 29.343 58.686 0.318 6.07 8 9.4 0.7
124 3 3 2 29.522 59.044 0.32 5.99 8 0.7 0.0
125 4 2 3 29.545 59.09 0.32 5.97 8 7.9 0.5
126 2 2 8 29.802 59.603 0.323 5.86 8 7.2 0.4
127 3 1 8 29.897 59.794 0.324 5.82 8 84.3 56.4
128 1 1 10 29.968 59.937 0.324 5.79 8 15.7 1.9
129 5 0 1 30.023 60.046 0.325 5.76 4 94.3 35.0
130 3 3 3 30.263 60.527 0.327 5.66 8 13.9 1.5
131 0 3 7 30.269 60.539 0.327 5.66 4 36.7 5.2
132 1 2 9 30.345 60.69 0.328 5.63 8 28.8 6.3
133 4 1 6 30.351 60.703 0.328 5.63 8 15.1 1.8
134 0 4 0 30.46 60.919 0.329 5.58 2 316.5 190.8
135 5 0 2 30.465 60.929 0.329 5.58 4 10.3 0.4
136 4 2 4 30.579 61.158 0.33 5.53 8 69.8 36.8
137 3 2 7 30.859 61.719 0.333 5.42 8 38.8 11.1
138 2 0 10 30.868 61.736 0.333 5.42 4 5.0 0.1
139 1 3 7 30.918 61.837 0.334 5.4 8 35.4 9.2
140 2 3 6 30.965 61.93 0.334 5.38 8 10.9 0.9
141 0 4 2 31.042 62.085 0.335 5.35 4 66.3 16.1
142 5 1 1 31.074 62.149 0.335 5.34 8 72.5 38.3
143 5 0 3 31.192 62.385 0.336 5.29 4 45.9 7.6
144 4 0 7 31.198 62.397 0.336 5.29 4 0.8 0.0
145 1 4 1 31.251 62.502 0.337 5.27 8 61.6 27.3
146 3 3 4 31.283 62.566 0.337 5.26 8 48.2 16.7
147 3 0 9 31.331 62.663 0.338 5.24 4 11.8 0.5
148 5 1 2 31.507 63.015 0.339 5.18 8 31.4 7.0
149 1 4 2 31.682 63.365 0.341 5.12 8 9.6 0.6
150 4 2 5 31.879 63.759 0.343 5.05 8 0.1 0.0
151 2 1 10 31.903 63.806 0.343 5.04 8 96.3 63.8
152 1 0 11 31.974 63.948 0.344 5.02 4 120.1 49.4
153 5 0 4 32.195 64.39 0.346 4.94 4 21.2 1.5
154 5 1 3 32.221 64.443 0.346 4.93 8 22.6 3.4
155 4 1 7 32.227 64.455 0.346 4.93 8 25.5 4.4
156 2 2 9 32.267 64.533 0.347 4.92 8 7.5 0.4
157 3 1 9 32.358 64.716 0.347 4.89 8 9.9 0.7
158 0 1 11 32.364 64.728 0.347 4.88 4 67.6 15.3
159 1 4 3 32.394 64.789 0.348 4.87 8 8.8 0.5
160 0 2 10 32.442 64.885 0.348 4.86 4 42.6 6.0
161 3 3 5 32.567 65.135 0.349 4.82 8 106.1 74.1
162 0 4 4 32.756 65.511 0.351 4.76 4 55.3 9.9
163 2 3 7 32.821 65.642 0.352 4.74 8 3.7 0.1
164 1 1 11 32.99 65.979 0.353 4.69 8 104.7 70.2
165 3 2 8 33.0 66.0 0.354 4.68 8 118.2 89.3
166 2 4 0 33.003 66.006 0.354 4.68 4 2.4 0.0
167 1 3 8 33.057 66.114 0.354 4.67 8 102.1 66.4
168 1 2 10 33.067 66.135 0.354 4.66 8 28.7 5.2
169 2 4 1 33.143 66.286 0.355 4.64 8 56.2 20.0
170 5 1 4 33.207 66.415 0.356 4.62 8 12.4 1.0
171 4 0 8 33.327 66.654 0.357 4.59 4 87.7 24.1
172 1 4 4 33.378 66.755 0.357 4.57 8 7.4 0.3
173 4 3 0 33.42 66.839 0.358 4.56 4 29.5 2.7
174 4 2 6 33.43 66.86 0.358 4.56 8 36.6 8.3
175 5 0 5 33.46 66.921 0.358 4.55 4 103.9 33.5
176 4 3 1 33.559 67.118 0.359 4.52 8 21.9 3.0
177 2 4 2 33.561 67.122 0.359 4.52 8 1.3 0.0
178 2 0 11 33.844 67.688 0.362 4.44 4 7.9 0.2
179 4 3 2 33.975 67.949 0.363 4.41 8 7.4 0.3
180 3 0 10 34.01 68.02 0.363 4.4 4 8.8 0.2
181 3 3 6 34.102 68.204 0.364 4.37 8 97.2 56.4
182 5 2 1 34.117 68.234 0.364 4.37 8 89.2 47.4
183 2 4 3 34.253 68.506 0.365 4.33 8 147.9 129.3
184 4 1 8 34.322 68.644 0.366 4.31 8 8.5 0.4
185 5 1 5 34.454 68.907 0.367 4.28 8 82.7 40.0
186 5 2 2 34.53 69.06 0.368 4.26 8 10.1 0.6
187 0 0 12 34.566 69.132 0.368 4.25 2 141.2 28.9
188 1 4 5 34.621 69.242 0.369 4.24 8 96.5 53.8
189 4 3 3 34.662 69.324 0.369 4.23 8 71.4 29.4
190 0 3 9 34.794 69.588 0.37 4.19 4 10.7 0.3
191 2 1 11 34.832 69.664 0.371 4.19 8 9.0 0.5
192 2 3 8 34.898 69.795 0.371 4.17 8 27.1 4.2
193 2 2 10 34.908 69.816 0.371 4.17 8 0.3 0.0
194 5 0 6 34.976 69.951 0.372 4.15 4 35.8 3.6
195 3 1 10 34.996 69.991 0.372 4.15 8 2.5 0.0
196 1 0 12 35.172 70.344 0.374 4.1 4 29.4 2.4
197 2 4 4 35.21 70.42 0.374 4.1 8 1.5 0.0
198 5 2 3 35.212 70.425 0.374 4.09 8 44.5 11.1
199 4 2 7 35.218 70.436 0.374 4.09 8 8.1 0.4
200 3 2 9 35.343 70.686 0.375 4.06 8 7.0 0.3
201 1 3 9 35.398 70.797 0.376 4.05 8 25.5 3.6
202 0 4 6 35.514 71.028 0.377 4.03 4 45.7 5.7
203 4 3 4 35.615 71.229 0.378 4.0 8 7.6 0.3
204 4 0 9 35.66 71.32 0.378 3.99 4 4.8 0.1
205 3 3 7 35.874 71.748 0.38 3.95 8 39.3 8.3
206 1 2 11 35.949 71.898 0.381 3.93 8 108.6 63.3
207 5 1 6 35.949 71.899 0.381 3.93 8 16.3 1.4
208 1 4 6 36.113 72.227 0.383 3.9 8 44.8 10.7
209 1 1 12 36.144 72.287 0.383 3.89 8 17.4 1.6
210 5 2 4 36.159 72.317 0.383 3.89 8 18.3 1.8
211 3 4 1 36.183 72.366 0.383 3.88 8 8.2 0.4
212 2 4 5 36.425 72.85 0.385 3.83 8 130.6 89.2
213 3 4 2 36.585 73.171 0.387 3.8 8 1.1 0.0
214 4 1 9 36.626 73.252 0.387 3.79 8 22.9 2.7
215 6 0 0 36.708 73.416 0.388 3.78 2 8.4 0.1
216 5 0 7 36.729 73.459 0.388 3.77 4 64.5 10.7
217 4 3 5 36.824 73.648 0.389 3.75 8 1.9 0.0
218 6 0 1 36.841 73.683 0.389 3.75 4 83.1 17.7
219 3 0 11 36.858 73.716 0.389 3.75 4 42.2 4.5
220 2 0 12 36.965 73.93 0.39 3.73 4 0.1 0.0
221 2 3 9 37.186 74.373 0.392 3.69 8 3.8 0.1
222 4 2 8 37.233 74.467 0.393 3.68 8 128.0 82.2
223 6 0 2 37.241 74.482 0.393 3.68 4 9.6 0.2
224 3 4 3 37.252 74.504 0.393 3.67 8 10.9 0.6
225 5 2 5 37.361 74.721 0.394 3.65 8 97.0 46.9
226 6 1 0 37.663 75.327 0.397 3.6 4 175.3 75.5
227 5 1 7 37.685 75.37 0.397 3.6 8 54.7 14.7
228 2 2 11 37.727 75.454 0.397 3.59 8 52.7 13.6
229 6 1 1 37.796 75.591 0.398 3.58 8 7.7 0.3
230 3 1 11 37.812 75.624 0.398 3.58 8 50.5 12.4
231 1 4 7 37.846 75.692 0.398 3.57 8 28.8 4.0
232 3 3 8 37.876 75.751 0.399 3.56 8 77.9 29.5
233 3 2 10 37.886 75.771 0.399 3.56 8 6.0 0.2
234 2 4 6 37.888 75.777 0.399 3.56 8 1.5 0.0
235 6 0 3 37.903 75.807 0.399 3.56 4 108.9 28.8
236 2 1 12 37.918 75.836 0.399 3.56 8 34.2 5.7
237 1 3 10 37.939 75.879 0.399 3.55 8 11.8 0.7
238 3 4 4 38.179 76.357 0.401 3.51 8 56.9 15.5
239 6 1 2 38.192 76.383 0.401 3.51 8 18.4 1.6
240 4 0 10 38.194 76.388 0.401 3.51 4 32.5 2.5
241 4 3 6 38.282 76.564 0.402 3.5 8 18.7 1.7
242 0 2 12 38.418 76.837 0.403 3.48 4 178.4 75.5
243 1 0 13 38.51 77.021 0.404 3.46 4 62.3 9.2
244 5 0 8 38.715 77.429 0.406 3.43 4 56.4 7.5
245 5 2 6 38.812 77.624 0.407 3.42 8 31.6 4.7
246 6 0 4 38.825 77.649 0.407 3.42 4 0.1 0.0
247 6 1 3 38.849 77.698 0.407 3.41 8 35.8 6.0
248 0 1 13 38.871 77.741 0.407 3.41 4 95.4 21.1
249 5 3 1 38.933 77.866 0.408 3.4 8 65.7 20.0
250 1 2 12 39.001 78.002 0.409 3.39 8 33.0 5.0
251 4 1 10 39.137 78.275 0.41 3.37 8 6.7 0.2
252 0 4 8 39.234 78.468 0.411 3.36 4 82.3 15.5
253 5 3 2 39.325 78.651 0.411 3.34 8 27.8 3.5
254 3 4 5 39.359 78.718 0.412 3.34 8 91.7 38.3
255 1 1 13 39.451 78.903 0.412 3.33 8 54.0 13.2
256 0 5 1 39.451 78.903 0.412 3.33 4 52.9 6.3
257 4 2 9 39.471 78.942 0.413 3.32 8 12.6 0.7
258 2 4 7 39.594 79.188 0.414 3.31 8 113.6 58.3
259 5 1 8 39.654 79.309 0.414 3.3 8 76.8 26.5
260 2 3 10 39.686 79.372 0.415 3.3 8 113.9 58.4
261 6 1 4 39.763 79.527 0.415 3.28 8 26.7 3.2
262 1 4 8 39.813 79.626 0.416 3.28 8 89.2 35.6
263 3 0 12 39.886 79.772 0.416 3.27 4 26.0 1.5
264 5 3 3 39.977 79.954 0.417 3.26 8 21.1 2.0
265 4 3 7 39.983 79.965 0.417 3.26 8 50.2 11.2
266 6 0 5 40.0 79.999 0.417 3.25 4 84.3 15.8
267 1 5 1 40.03 80.06 0.418 3.25 8 53.4 12.6
268 3 3 9 40.102 80.205 0.418 3.24 8 7.4 0.2
269 0 3 11 40.108 80.216 0.418 3.24 4 89.8 17.8
270 4 4 0 40.151 80.302 0.419 3.24 4 212.6 99.8
271 2 0 13 40.25 80.5 0.419 3.22 4 30.8 2.1
272 4 4 1 40.281 80.562 0.42 3.22 8 9.4 0.4
273 1 5 2 40.419 80.839 0.421 3.2 8 7.5 0.2
274 6 2 0 40.485 80.971 0.421 3.2 4 19.5 0.8
275 0 5 3 40.492 80.984 0.421 3.2 4 29.8 1.9
276 5 2 7 40.506 81.013 0.422 3.19 8 59.9 15.7
277 6 2 1 40.615 81.23 0.423 3.18 8 38.3 6.4
278 3 2 11 40.631 81.262 0.423 3.18 8 36.2 5.7
279 4 4 2 40.67 81.34 0.423 3.17 8 54.4 12.8
280 1 3 11 40.684 81.368 0.423 3.17 8 90.4 35.4
281 2 2 12 40.735 81.47 0.424 3.17 8 3.6 0.1
282 3 4 6 40.789 81.578 0.424 3.16 8 97.0 40.6
283 3 1 12 40.818 81.637 0.424 3.16 8 21.8 2.0
284 5 3 4 40.885 81.771 0.425 3.15 8 11.6 0.6
285 5 0 9 40.929 81.857 0.425 3.15 4 53.4 6.1
286 6 1 5 40.932 81.863 0.425 3.15 8 11.4 0.6
287 4 0 11 40.934 81.868 0.425 3.15 4 12.3 0.3
288 6 2 2 41.003 82.007 0.426 3.14 8 2.4 0.0
289 1 5 3 41.067 82.134 0.426 3.13 8 3.4 0.1
290 2 1 13 41.181 82.361 0.427 3.12 8 0.5 0.0
291 4 4 3 41.317 82.633 0.429 3.1 8 11.3 0.5
292 6 0 6 41.425 82.849 0.429 3.09 4 0.1 0.0
293 0 0 14 41.446 82.892 0.43 3.09 2 67.4 4.8
294 2 4 8 41.539 83.078 0.43 3.08 8 4.0 0.1
295 2 5 0 41.625 83.249 0.431 3.07 4 127.1 33.9
296 6 2 3 41.649 83.298 0.431 3.07 8 143.0 85.7
297 2 5 1 41.754 83.507 0.432 3.06 8 2.7 0.0
298 5 1 9 41.856 83.712 0.433 3.05 8 43.4 7.8
299 4 1 11 41.862 83.723 0.433 3.05 8 63.4 16.7
300 4 3 8 41.923 83.847 0.434 3.05 8 3.0 0.0
301 4 2 10 41.933 83.866 0.434 3.04 8 8.4 0.3
302 1 5 4 41.97 83.94 0.434 3.04 8 8.8 0.3
303 1 4 9 42.013 84.027 0.434 3.04 8 22.8 2.2
304 1 0 14 42.018 84.037 0.434 3.04 4 58.9 7.2
305 5 3 5 42.047 84.094 0.435 3.03 8 73.8 22.6
306 2 5 2 42.14 84.28 0.436 3.03 8 54.0 12.0
307 4 4 4 42.219 84.438 0.436 3.02 8 83.5 28.7
308 1 2 13 42.242 84.485 0.436 3.02 8 63.9 16.8
309 6 1 6 42.35 84.701 0.437 3.01 8 13.9 0.8
310 2 3 11 42.403 84.805 0.438 3.0 8 10.4 0.4
311 5 2 8 42.443 84.885 0.438 3.0 8 56.5 13.1
312 3 4 7 42.466 84.932 0.438 3.0 8 32.6 4.4
313 6 2 4 42.55 85.101 0.439 2.99 8 11.0 0.5
314 3 3 10 42.557 85.113 0.439 2.99 8 4.0 0.1
315 0 5 5 42.557 85.114 0.439 2.99 4 16.8 0.6
316 2 5 3 42.783 85.566 0.441 2.97 8 14.1 0.8
317 1 1 14 42.942 85.885 0.442 2.96 8 61.1 15.1
318 6 0 7 43.097 86.195 0.444 2.95 4 66.0 8.8
319 3 0 13 43.114 86.227 0.444 2.95 4 54.4 5.9
320 1 5 5 43.127 86.254 0.444 2.94 8 77.1 23.9
321 5 0 10 43.375 86.75 0.446 2.93 4 18.6 0.7
322 4 4 5 43.375 86.75 0.446 2.93 8 4.9 0.1
323 5 3 6 43.46 86.92 0.446 2.92 8 13.4 0.7
324 3 2 12 43.593 87.187 0.448 2.91 8 27.6 3.0
325 1 3 12 43.645 87.291 0.448 2.91 8 19.2 1.5
326 2 5 4 43.681 87.363 0.448 2.91 8 55.4 12.2
327 6 2 5 43.706 87.411 0.449 2.9 8 43.4 7.5
328 2 4 9 43.724 87.448 0.449 2.9 8 19.1 1.4
329 2 0 14 43.729 87.459 0.449 2.9 4 1.2 0.0
330 0 4 10 43.883 87.767 0.45 2.89 4 60.3 7.2
331 4 0 12 43.893 87.786 0.45 2.89 4 97.1 18.6
332 2 2 13 43.952 87.905 0.451 2.89 8 9.9 0.4
333 6 1 7 44.019 88.038 0.451 2.88 8 4.9 0.1
334 3 1 13 44.035 88.07 0.451 2.88 8 40.2 6.4
335 4 3 9 44.107 88.213 0.452 2.88 8 45.2 8.0
336 5 1 10 44.296 88.592 0.453 2.87 8 14.0 0.8
337 7 0 1 44.343 88.687 0.454 2.86 4 15.5 0.5
338 3 4 8 44.39 88.781 0.454 2.86 8 101.4 40.1
339 1 4 10 44.452 88.904 0.455 2.86 8 26.0 2.6
340 1 5 6 44.537 89.075 0.455 2.85 8 39.8 6.2
341 3 5 1 44.604 89.208 0.456 2.85 8 4.7 0.1
342 5 2 9 44.623 89.246 0.456 2.85 8 53.5 11.1
343 4 2 11 44.629 89.257 0.456 2.85 8 4.7 0.1
344 2 1 14 44.65 89.3 0.456 2.85 8 43.9 7.5
345 7 0 2 44.728 89.455 0.457 2.84 4 41.3 3.3
346 4 4 6 44.785 89.57 0.457 2.84 8 54.3 11.4
347 4 1 12 44.814 89.627 0.457 2.84 8 9.7 0.4
348 2 5 5 44.834 89.669 0.458 2.84 8 4.0 0.1
349 3 5 2 44.988 89.976 0.459 2.83 8 5.8 0.1
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 0 0 2 5.426 10.852 8.146 106.5 7.4 7.5 5.6
2 1 0 1 6.331 12.662 6.98525 834.2 57.9 58.6 5.6
3 0 1 1 7.774 15.548 5.69462 427.9 29.7 30.0 5.6
4 1 1 1 9.671 19.342 4.58524 620.8 43.1 43.4 5.6
5 0 0 4 10.901 21.803 4.073 213.4 14.8 14.9 5.6
6 0 1 3 10.965 21.93 4.04965 166.8 11.6 11.6 5.6
7 2 0 1 11.816 23.633 3.76155 460.8 32.0 32.1 5.6
8 2 1 0 13.659 27.317 3.26204 647.4 44.9 45.0 5.6
9 2 0 3 14.157 28.313 3.14947 618.8 42.9 43.0 5.6
10 0 2 0 14.683 29.365 3.039 1441.5 100.0 100.0 5.6
11 2 1 2 14.736 29.472 3.02826 257.1 17.8 17.8 5.6
12 1 0 5 14.864 29.729 3.00266 371.2 25.8 25.7 5.6
13 0 1 5 15.559 31.117 2.87176 94.0 6.5 6.5 5.6
14 0 2 2 15.696 31.391 2.84731 272.4 18.9 18.9 5.6
15 1 2 1 16.046 32.093 2.78669 182.8 12.7 12.7 5.6
16 0 0 6 16.48 32.96 2.71533 80.1 5.6 5.5 5.6
17 1 1 5 16.626 33.253 2.69207 400.8 27.8 27.7 5.6
18 1 0 6 17.497 34.995 2.56194 35.3 2.4 2.4 5.7
19 2 1 4 17.61 35.219 2.54611 107.5 7.5 7.4 5.7
20 2 0 5 18.009 36.018 2.49149 552.5 38.3 38.1 5.7
21 1 1 6 19.043 38.086 2.36079 61.1 4.2 4.2 5.7
22 2 2 3 20.623 41.247 2.18691 965.8 67.0 66.3 5.7
23 3 0 4 20.712 41.425 2.17792 49.5 3.4 3.4 5.7
24 1 2 5 21.139 42.278 2.13594 252.0 17.5 17.3 5.7
25 1 1 7 21.6 43.2 2.09242 29.8 2.1 2.0 5.7
26 2 1 6 21.66 43.32 2.08693 16.9 1.2 1.2 5.7
27 3 1 4 22.067 44.135 2.05027 46.8 3.2 3.2 5.7
28 0 0 8 22.225 44.449 2.0365 17.8 1.2 1.2 5.7
29 3 0 5 22.399 44.799 2.02142 116.8 8.1 8.0 5.7
30 2 0 7 22.725 45.45 1.99397 91.4 6.3 6.2 5.7
31 1 0 8 23.025 46.051 1.96934 96.8 6.7 6.6 5.7
32 1 2 6 23.157 46.313 1.95877 30.9 2.1 2.1 5.7
33 1 3 1 23.32 46.64 1.94581 62.0 4.3 4.2 5.7
34 4 0 0 23.484 46.968 1.933 302.5 21.0 20.6 5.7
35 2 2 5 23.565 47.129 1.92674 197.3 13.7 13.5 5.7
36 3 1 5 23.677 47.354 1.91812 218.4 15.2 14.9 5.7
37 0 3 3 23.941 47.882 1.89821 72.1 5.0 4.9 5.7
38 1 1 8 24.277 48.555 1.87345 174.7 12.1 11.9 5.7
39 3 0 6 24.334 48.669 1.86933 99.8 6.9 6.8 5.7
40 2 3 0 25.419 50.839 1.79451 59.5 4.1 4.0 5.8
41 3 1 6 25.538 51.076 1.78674 146.6 10.2 9.9 5.8
42 3 2 4 25.793 51.586 1.77026 54.0 3.7 3.7 5.8
43 4 0 4 26.173 52.347 1.74631 98.1 6.8 6.6 5.8
44 4 1 3 26.203 52.407 1.74446 21.8 1.5 1.5 5.8
45 0 3 5 26.596 53.192 1.72053 36.5 2.5 2.5 5.8
46 0 2 8 27.085 54.17 1.69177 85.6 5.9 5.8 5.8
47 3 2 5 27.236 54.472 1.68309 117.2 8.1 7.9 5.8
48 1 3 5 27.3 54.6 1.67945 84.8 5.9 5.7 5.8
49 2 2 7 27.518 55.037 1.66715 262.3 18.2 17.7 5.8
50 3 1 7 27.619 55.238 1.66155 22.5 1.6 1.5 5.8
51 1 2 8 27.78 55.561 1.65267 114.6 8.0 7.7 5.8
52 4 2 0 28.182 56.363 1.63102 210.5 14.6 14.2 5.8
53 0 0 10 28.216 56.432 1.6292 23.5 1.6 1.6 5.8
54 4 2 2 28.793 57.585 1.59928 143.7 10.0 9.7 5.8
55 3 2 6 28.932 57.865 1.59222 110.6 7.7 7.4 5.8
56 1 3 6 28.994 57.987 1.58914 16.1 1.1 1.1 5.8
57 4 0 6 29.285 58.569 1.57473 37.1 2.6 2.5 5.8
58 3 1 8 29.897 59.794 1.54537 56.4 3.9 3.8 5.8
59 5 0 1 30.023 60.046 1.53948 35.0 2.4 2.3 5.8
60 0 4 0 30.46 60.919 1.5195 191.2 13.3 12.8 5.8
61 4 2 4 30.579 61.158 1.51413 36.8 2.6 2.5 5.8
62 0 4 2 31.042 62.085 1.49374 16.1 1.1 1.1 5.8
63 5 1 1 31.074 62.149 1.49235 38.3 2.7 2.6 5.8
64 1 4 1 31.251 62.502 1.48478 27.3 1.9 1.8 5.8
65 3 3 4 31.283 62.566 1.4834 16.7 1.2 1.1 5.8
66 2 1 10 31.903 63.806 1.45753 63.8 4.4 4.2 5.9
67 1 0 11 31.974 63.948 1.45464 49.4 3.4 3.3 5.9
68 0 1 11 32.364 64.728 1.43898 15.3 1.1 1.0 5.9
69 3 3 5 32.567 65.135 1.43098 74.1 5.1 4.9 5.9
70 3 2 8 33.0 66.0 1.4143 159.5 11.1 10.6 5.9
71 1 3 8 33.057 66.114 1.41214 71.7 5.0 4.8 5.9
72 2 4 1 33.143 66.286 1.40889 20.0 1.4 1.3 5.9
73 4 0 8 33.327 66.654 1.402 24.1 1.7 1.6 5.9
74 5 0 5 33.46 66.921 1.39705 33.5 2.3 2.2 5.9
75 3 3 6 34.102 68.204 1.37387 103.8 7.2 6.9 5.9
76 2 4 3 34.253 68.506 1.36855 129.3 9.0 8.6 5.9
77 5 1 5 34.454 68.907 1.36155 40.0 2.8 2.6 5.9
78 0 0 12 34.566 69.132 1.35767 28.9 2.0 1.9 5.9
79 1 4 5 34.621 69.242 1.35579 53.8 3.7 3.6 5.9
80 4 3 3 34.662 69.324 1.35437 29.4 2.0 1.9 5.9
81 1 2 11 35.949 71.898 1.31208 64.7 4.5 4.3 5.9
82 2 4 5 36.425 72.85 1.29727 89.2 6.2 5.8 6.0
83 6 0 1 36.841 73.683 1.28465 22.2 1.5 1.5 6.0
84 4 2 8 37.233 74.467 1.27306 83.1 5.8 5.4 6.0
85 5 2 5 37.361 74.721 1.26935 46.9 3.3 3.1 6.0
86 6 1 0 37.663 75.327 1.26064 90.2 6.3 5.9 6.0
87 6 0 3 37.903 75.807 1.25385 68.0 4.7 4.4 6.0
88 3 4 4 38.179 76.357 1.24618 19.7 1.4 1.3 6.0
89 0 2 12 38.418 76.837 1.23959 75.5 5.2 4.9 6.0
90 0 1 13 38.871 77.741 1.22741 27.1 1.9 1.8 6.0
91 5 3 1 38.933 77.866 1.22576 20.0 1.4 1.3 6.0
92 0 4 8 39.234 78.468 1.21786 15.5 1.1 1.0 6.0
93 3 4 5 39.359 78.718 1.21461 38.3 2.7 2.5 6.0
94 1 1 13 39.451 78.903 1.21223 20.3 1.4 1.3 6.0
95 2 4 7 39.594 79.188 1.20858 58.3 4.0 3.8 6.0
96 5 1 8 39.654 79.309 1.20705 26.5 1.8 1.7 6.0
97 2 3 10 39.686 79.372 1.20624 58.4 4.0 3.8 6.0
98 1 4 8 39.813 79.626 1.20303 35.6 2.5 2.3 6.0
99 6 0 5 40.0 79.999 1.19835 41.6 2.9 2.7 6.0
100 0 3 11 40.108 80.216 1.19566 17.8 1.2 1.2 6.0
101 4 4 0 40.151 80.302 1.1946 99.8 6.9 6.4 6.0
102 5 2 7 40.506 81.013 1.1859 17.6 1.2 1.1 6.1
103 1 3 11 40.684 81.368 1.18162 48.2 3.3 3.1 6.1
104 3 4 6 40.789 81.578 1.1791 42.6 3.0 2.7 6.1
105 6 2 3 41.649 83.298 1.15907 119.6 8.3 7.7 6.1
106 4 1 11 41.862 83.723 1.15427 24.6 1.7 1.6 6.1
107 5 3 5 42.047 84.094 1.15012 31.9 2.2 2.0 6.1
108 4 4 4 42.219 84.438 1.14631 45.5 3.2 2.9 6.1
109 5 2 8 42.443 84.885 1.14141 17.4 1.2 1.1 6.1
110 1 1 14 42.942 85.885 1.13067 15.1 1.0 1.0 6.1
111 1 5 5 43.127 86.254 1.12677 38.6 2.7 2.5 6.1
112 2 5 4 43.681 87.363 1.1153 19.7 1.4 1.2 6.2
113 4 0 12 43.893 87.786 1.11101 25.8 1.8 1.6 6.2
114 3 4 8 44.39 88.781 1.10112 40.1 2.8 2.5 6.2
115 5 2 9 44.623 89.246 1.09657 18.7 1.3 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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