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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ARTHURITE
1
CuFe(2)[H(2)O](4)(OH)(2)[AsO(4)](2)
Monoclinic P 2(1)/c Z = 2
R =0.031 NR =2948
26 .10 .1993
Ref.Str.:
Keller P., Hess H. (1978)
* Neues Jb. Miner., Abh., 133, 291-302
Reserv:
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.189 alpha = 90.0
b = 9.649 beta = 92.16
c = 5.598 gamma = 90.0
Unit cell volume (cub. angs.) = 549.97
Molar volume ( cub.cm/mol.) = 165.63
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.74 Cu = 1.00
2 0.4548 0.1357 0.3419 0.43 Fe = 1.00
3 0.296 0.4282 0.342 0.46 As = 1.00
4 0.3976 0.4859 0.1243 0.63 O = 1.00
5 0.3554 0.4898 0.6082 0.69 O = 1.00
6 0.1464 0.4928 0.2807 0.97 O = 1.00
7 0.2946 0.2535 0.3322 0.69 O = 1.00
8 0.5411 0.233 0.0751 0.81 OH = 1.00
9 0.1315 0.8805 0.3268 1.84 H(2)O = 1.00
10 0.0486 0.1761 0.1549 1.8 H(2)O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.4548 0.1357 0.3419
3 3 0.296 0.4282 0.342
4 4 0.3976 0.4859 0.1243
5 5 0.3554 0.4898 0.6082
6 6 0.1464 0.4928 0.2807
7 7 0.2946 0.2535 0.3322
8 8 0.5411 0.233 0.0751
9 9 0.1315 0.8805 0.3268
10 10 0.0486 0.1761 0.1549
11 1 0.0 0.5 0.5
12 2 0.5452 0.6357 0.1581
13 3 0.704 0.9282 0.158
14 4 0.6024 0.9859 0.3757
15 5 0.6446 0.9898 0.8918
16 6 0.8536 0.9928 0.2193
17 7 0.7054 0.7535 0.1678
18 8 0.4589 0.733 0.4249
19 9 0.8685 0.3805 0.1732
20 10 0.9514 0.6761 0.3451
21 2 0.4548 0.3643 0.8419
22 3 0.296 0.0718 0.842
23 4 0.3976 0.0141 0.6243
24 5 0.3554 0.0102 0.1082
25 6 0.1464 0.0072 0.7807
26 7 0.2946 0.2465 0.8322
27 8 0.5411 0.267 0.5751
28 9 0.1315 0.6195 0.8268
29 10 0.0486 0.3239 0.6549
30 2 0.5452 0.8643 0.6581
31 3 0.704 0.5718 0.658
32 4 0.6024 0.5141 0.8757
33 5 0.6446 0.5102 0.3918
34 6 0.8536 0.5072 0.7193
35 7 0.7054 0.7465 0.6678
36 8 0.4589 0.767 0.9249
37 9 0.8685 0.1195 0.6732
38 10 0.9514 0.8239 0.8451
X-ray density (g/cm cub.) = 3.38
MU (1/cm) = 207.839 Mass attenuation coefficient (cm**2/g) = 61.574
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 2.976 6
2.5073 9
1.9627 10
1.9685 6
1.9685 6
2.5073 9
1.9627 10
2 Fe 2.76 6
1.9881 7
1.9961 8
2.0893 4
2.07 4
2.0258 5
1.999 8
3 As 2.628 4
1.721 4
1.6948 5
1.6704 6
1.6866 7
4 O 3.432 11
2.759 5
2.9051 5
2.7369 6
2.7525 7
2.8633 8
2.9711 8
2.997 7
3.3832 9
2.5659 4
2.8891 5
3.0076 8
5 O 3.432 11
2.9051 4
2.759 4
2.7573 6
2.8102 7
2.7845 8
2.7433 7
2.8744 8
2.9118 9
2.8891 4
3.2339 5
3.3568 8
6 O 3.432 9
2.7369 4
2.7573 5
2.768 7
3.2824 10
3.0701 9
2.6944 10
3.3013 9
2.8187 9
2.8626 10
7 O 3.432 11
2.7525 4
2.8102 5
2.768 6
2.9481 8
2.7637 10
2.997 4
2.7433 5
2.7998 7
2.7998 7
2.8136 8
3.2169 10
8 OH 3.48 10
2.8633 4
2.9481 7
2.9711 4
2.7845 5
2.8744 5
2.8136 7
2.8182 8
2.8182 8
3.0076 4
3.3568 5
9 H(2)O 3.6 9
3.1166 10
3.0701 6
2.6985 10
3.3832 4
2.9118 5
2.8187 6
3.3013 6
3.5335 10
3.2502 10
10 H(2)O 3.6 12
3.2824 6
2.7637 7
3.1166 9
2.6944 6
2.6985 9
3.5305 5
2.8626 6
3.2169 7
3.1414 10
3.1414 10
3.5335 9
3.2502 9
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 5.04 10.08 0.049 256.17 2 90.1 1375.4
2 1 1 0 7.337 14.675 0.071 119.66 4 92.1 1343.1
3 2 0 0 10.119 20.239 0.098 61.87 2 47.9 93.7
4 0 1 1 10.651 21.302 0.103 55.64 4 88.4 574.6
5 0 2 0 10.684 21.369 0.104 55.28 2 130.4 621.6
6 2 1 0 11.458 22.916 0.111 47.79 4 74.7 352.2
7 1 1 -1 11.656 23.312 0.113 46.11 4 3.4 0.7
8 1 2 0 11.839 23.678 0.115 44.63 4 42.3 105.8
9 1 1 1 11.959 23.918 0.116 43.7 4 148.2 1269.0
10 0 2 1 14.172 28.343 0.137 30.54 4 9.5 3.6
11 2 1 -1 14.526 29.052 0.14 28.97 4 3.7 0.5
12 2 2 0 14.799 29.598 0.143 27.84 4 34.9 44.7
13 1 2 -1 14.955 29.911 0.144 27.22 4 94.8 323.7
14 2 1 1 15.018 30.037 0.145 26.98 4 44.7 71.3
15 1 2 1 15.197 30.394 0.147 26.3 4 4.8 0.8
16 3 0 0 15.281 30.561 0.147 25.99 2 86.1 127.3
17 3 1 0 16.223 32.446 0.156 22.85 4 6.7 1.4
18 1 3 0 16.956 33.913 0.163 20.76 4 93.3 239.1
19 2 2 -1 17.326 34.652 0.166 19.8 4 116.4 355.0
20 2 2 1 17.749 35.497 0.17 18.79 4 152.7 579.6
21 3 1 -1 18.477 36.954 0.177 17.2 4 208.5 988.5
22 0 0 2 18.65 37.301 0.179 16.85 2 61.5 42.2
23 0 3 1 18.711 37.421 0.179 16.73 4 93.3 192.5
24 3 2 0 18.798 37.595 0.18 16.56 4 105.2 242.5
25 3 1 1 19.074 38.149 0.183 16.04 4 41.1 35.8
26 1 0 -2 19.174 38.347 0.184 15.85 2 68.1 48.6
27 2 3 0 19.205 38.41 0.184 15.79 4 105.6 232.8
28 1 3 -1 19.33 38.66 0.185 15.57 4 47.7 46.8
29 0 1 2 19.448 38.897 0.186 15.36 4 65.4 86.8
30 1 3 1 19.523 39.046 0.187 15.23 4 76.7 118.5
31 1 0 2 19.561 39.123 0.187 15.16 2 170.9 292.8
32 1 1 -2 19.954 39.908 0.191 14.51 4 110.8 235.7
33 1 1 2 20.329 40.658 0.194 13.92 4 39.9 29.2
34 4 0 0 20.573 41.146 0.196 13.56 2 74.8 50.2
35 3 2 -1 20.81 41.621 0.199 13.21 4 19.4 6.6
36 2 0 -2 21.041 42.081 0.201 12.89 2 129.9 143.8
37 2 3 -1 21.275 42.55 0.203 12.57 4 42.5 30.1
38 4 1 0 21.31 42.621 0.203 12.53 4 44.0 32.1
39 3 2 1 21.353 42.705 0.204 12.47 4 122.8 248.8
40 2 3 1 21.632 43.263 0.206 12.11 4 47.5 36.2
41 0 2 2 21.694 43.388 0.207 12.04 4 15.1 3.6
42 2 0 2 21.755 43.51 0.207 11.96 2 22.6 4.0
43 0 4 0 21.765 43.53 0.207 11.95 2 26.5 5.5
44 2 1 -2 21.765 43.53 0.207 11.95 4 4.8 0.4
45 1 2 -2 22.157 44.314 0.211 11.48 4 37.1 20.9
46 1 4 0 22.4 44.799 0.213 11.2 4 67.5 67.5
47 2 1 2 22.461 44.922 0.214 11.13 4 68.5 69.0
48 1 2 2 22.502 45.005 0.214 11.08 4 62.0 56.3
49 3 3 0 22.528 45.057 0.214 11.06 4 8.5 1.1
50 4 1 -1 23.058 46.117 0.219 10.49 4 17.1 4.0
51 4 2 0 23.41 46.82 0.222 10.14 4 7.6 0.8
52 4 1 1 23.724 47.449 0.225 9.83 4 137.1 244.3
53 0 4 1 23.816 47.633 0.226 9.75 4 121.8 191.4
54 2 2 -2 23.833 47.666 0.226 9.73 4 17.0 3.7
55 3 0 -2 23.995 47.99 0.227 9.58 2 81.5 42.1
56 2 4 0 24.225 48.45 0.229 9.38 4 2.6 0.1
57 3 3 -1 24.288 48.576 0.23 9.32 4 27.3 9.2
58 1 4 -1 24.328 48.657 0.23 9.29 4 26.4 8.6
59 2 2 2 24.483 48.966 0.232 9.16 4 102.3 126.7
60 1 4 1 24.49 48.979 0.232 9.15 4 78.3 74.2
61 3 1 -2 24.651 49.302 0.233 9.01 4 8.9 0.9
62 3 3 1 24.77 49.54 0.234 8.92 4 91.2 98.0
63 3 0 2 24.96 49.921 0.236 8.76 2 11.2 0.7
64 4 2 -1 25.043 50.086 0.237 8.7 4 63.2 46.0
65 0 3 2 25.075 50.149 0.237 8.67 4 105.5 127.5
66 1 3 -2 25.49 50.98 0.241 8.35 4 91.3 92.2
67 3 1 2 25.598 51.196 0.242 8.27 4 23.6 6.1
68 4 2 1 25.67 51.341 0.242 8.22 4 107.0 124.5
69 1 3 2 25.801 51.602 0.243 8.13 4 43.2 20.0
70 2 4 -1 25.974 51.948 0.245 8.0 4 74.2 58.3
71 5 0 0 26.056 52.112 0.246 7.95 2 71.7 27.0
72 2 4 1 26.281 52.562 0.248 7.79 4 4.0 0.2
73 3 2 -2 26.547 53.093 0.25 7.61 4 116.5 136.7
74 4 3 0 26.624 53.247 0.251 7.56 4 14.6 2.1
75 5 1 0 26.675 53.349 0.251 7.53 4 66.9 44.6
76 2 3 -2 27.009 54.019 0.254 7.32 4 11.3 1.2
77 3 4 0 27.06 54.119 0.254 7.29 4 92.1 81.7
78 3 2 2 27.447 54.893 0.258 7.06 4 7.1 0.5
79 2 3 2 27.605 55.209 0.259 6.97 4 36.8 12.4
80 4 0 -2 27.783 55.567 0.261 6.87 2 34.5 5.4
81 5 1 -1 28.097 56.193 0.263 6.69 4 28.3 7.1
82 4 3 -1 28.121 56.241 0.263 6.68 4 84.9 63.6
83 1 5 0 28.148 56.296 0.264 6.67 4 79.6 55.9
84 4 1 -2 28.376 56.752 0.266 6.54 4 40.0 13.9
85 5 2 0 28.475 56.949 0.267 6.49 4 28.6 7.0
86 3 4 -1 28.613 57.226 0.268 6.42 4 18.3 2.9
87 4 3 1 28.7 57.401 0.268 6.38 4 11.6 1.1
88 5 1 1 28.821 57.641 0.269 6.32 4 35.9 10.8
89 4 0 2 28.944 57.889 0.271 6.26 2 40.0 6.6
90 3 4 1 29.044 58.088 0.271 6.21 4 73.5 44.4
91 0 1 3 29.246 58.492 0.273 6.11 4 7.5 0.4
92 0 4 2 29.318 58.635 0.274 6.08 4 78.8 50.0
93 0 5 1 29.361 58.721 0.274 6.06 4 54.7 24.0
94 3 3 -2 29.515 59.031 0.275 5.99 4 40.7 13.1
95 4 1 2 29.522 59.044 0.275 5.99 4 40.4 12.9
96 1 1 -3 29.55 59.101 0.276 5.97 4 19.8 3.1
97 1 4 -2 29.692 59.384 0.277 5.91 4 50.0 19.5
98 2 5 0 29.715 59.43 0.277 5.9 4 13.1 1.3
99 1 5 -1 29.805 59.61 0.278 5.86 4 63.5 31.3
100 5 2 -1 29.84 59.68 0.278 5.84 4 91.9 65.2
101 1 5 1 29.945 59.891 0.279 5.8 4 22.9 4.0
102 1 1 3 29.973 59.945 0.279 5.79 4 12.4 1.2
103 1 4 2 29.973 59.946 0.279 5.79 4 36.4 10.1
104 4 2 -2 30.109 60.218 0.28 5.73 4 11.6 1.0
105 3 3 2 30.357 60.714 0.283 5.62 4 6.8 0.3
106 5 2 1 30.538 61.075 0.284 5.55 4 21.8 3.5
107 4 4 0 30.721 61.441 0.286 5.48 4 4.0 0.1
108 2 1 -3 30.867 61.733 0.287 5.42 4 161.6 187.2
109 0 2 3 30.949 61.897 0.287 5.39 4 7.9 0.4
110 2 4 -2 31.073 62.146 0.289 5.34 4 22.6 3.6
111 4 2 2 31.215 62.431 0.29 5.29 4 103.5 74.9
112 1 2 -3 31.243 62.486 0.29 5.28 4 57.5 23.1
113 2 5 -1 31.252 62.503 0.29 5.27 4 56.4 22.2
114 5 3 0 31.324 62.649 0.291 5.25 4 59.8 24.8
115 2 5 1 31.524 63.049 0.292 5.17 4 114.7 90.0
116 2 4 2 31.619 63.239 0.293 5.14 4 128.8 112.7
117 1 2 3 31.652 63.303 0.293 5.13 4 67.4 30.8
118 2 1 3 31.687 63.374 0.294 5.11 4 133.0 119.6
119 6 0 0 31.809 63.619 0.295 5.07 2 60.5 12.3
120 4 4 -1 32.095 64.19 0.297 4.97 4 59.3 23.1
121 3 5 0 32.221 64.442 0.298 4.93 4 100.4 65.7
122 5 0 -2 32.242 64.484 0.298 4.92 2 23.2 1.7
123 6 1 0 32.356 64.713 0.299 4.89 4 63.5 26.1
124 2 2 -3 32.519 65.038 0.301 4.83 4 39.2 9.8
125 5 3 -1 32.617 65.235 0.301 4.8 4 24.6 3.8
126 4 4 1 32.632 65.263 0.301 4.8 4 9.8 0.6
127 5 1 -2 32.785 65.57 0.303 4.75 4 87.9 48.5
128 4 3 -2 32.873 65.747 0.303 4.72 4 42.2 11.1
129 3 1 -3 33.125 66.249 0.305 4.65 4 37.7 8.7
130 5 3 1 33.282 66.564 0.307 4.6 4 61.1 22.7
131 2 2 3 33.317 66.634 0.307 4.59 4 3.7 0.1
132 3 4 -2 33.39 66.779 0.308 4.57 4 83.0 41.6
133 6 1 -1 33.562 67.125 0.309 4.52 4 104.6 65.4
134 5 0 2 33.572 67.144 0.309 4.52 2 160.8 77.2
135 3 5 -1 33.627 67.254 0.31 4.5 4 49.0 14.3
136 0 3 3 33.674 67.349 0.31 4.49 4 27.6 4.5
137 0 6 0 33.793 67.587 0.311 4.46 2 12.9 0.5
138 4 3 2 33.929 67.859 0.312 4.42 4 75.7 33.5
139 1 3 -3 33.956 67.911 0.312 4.41 4 104.4 63.6
140 6 2 0 33.969 67.939 0.312 4.41 4 61.3 21.9
141 3 5 1 34.021 68.041 0.313 4.39 4 66.9 26.0
142 5 1 2 34.104 68.209 0.313 4.37 4 9.1 0.5
143 3 4 2 34.177 68.355 0.314 4.35 4 20.3 2.4
144 1 6 0 34.27 68.54 0.315 4.33 4 55.3 17.5
145 0 5 2 34.271 68.543 0.315 4.33 4 16.2 1.5
146 3 1 3 34.307 68.615 0.315 4.32 4 61.1 21.3
147 1 3 3 34.347 68.695 0.315 4.31 4 85.5 41.6
148 6 1 1 34.348 68.696 0.315 4.31 4 30.9 5.4
149 5 2 -2 34.388 68.775 0.316 4.3 4 58.1 19.2
150 1 5 -2 34.615 69.231 0.318 4.24 4 26.9 4.1
151 3 2 -3 34.72 69.439 0.318 4.21 4 90.2 45.4
152 1 5 2 34.874 69.749 0.32 4.17 4 89.5 44.3
153 5 4 0 35.088 70.175 0.321 4.12 4 73.1 29.2
154 6 2 -1 35.148 70.296 0.322 4.11 4 18.7 1.9
155 2 3 -3 35.181 70.361 0.322 4.1 4 40.9 9.1
156 0 6 1 35.361 70.722 0.324 4.06 4 65.5 23.0
157 4 5 0 35.566 71.133 0.325 4.01 4 120.1 76.5
158 5 2 2 35.679 71.357 0.326 3.99 4 60.6 19.4
159 2 6 0 35.682 71.365 0.326 3.99 4 133.4 93.8
160 1 6 -1 35.764 71.528 0.327 3.97 4 37.4 7.3
161 3 2 3 35.878 71.755 0.328 3.95 4 55.9 16.3
162 1 6 1 35.892 71.784 0.328 3.94 4 83.8 36.6
163 2 5 -2 35.894 71.788 0.328 3.94 4 101.3 53.5
164 6 2 1 35.917 71.835 0.328 3.94 4 20.0 2.1
165 2 3 3 35.95 71.9 0.328 3.93 4 17.2 1.5
166 4 1 -3 36.239 72.478 0.33 3.87 4 11.8 0.7
167 5 4 -1 36.313 72.627 0.331 3.85 4 57.5 16.8
168 2 5 2 36.403 72.807 0.332 3.84 4 107.7 58.8
169 4 4 -2 36.557 73.114 0.333 3.81 4 19.0 1.8
170 6 3 0 36.581 73.162 0.333 3.8 4 101.5 51.7
171 4 5 -1 36.849 73.697 0.335 3.75 4 116.3 67.0
172 5 4 1 36.947 73.894 0.336 3.73 4 74.5 27.4
173 5 3 -2 36.986 73.973 0.336 3.72 4 79.9 31.4
174 2 6 -1 37.089 74.178 0.337 3.7 4 16.6 1.3
175 3 3 -3 37.309 74.617 0.339 3.66 4 74.5 26.9
176 6 0 -2 37.31 74.62 0.339 3.66 2 221.5 118.8
177 0 4 3 37.322 74.644 0.339 3.66 4 21.5 2.2
178 2 6 1 37.341 74.682 0.339 3.66 4 34.9 5.9
179 4 5 1 37.353 74.706 0.339 3.66 4 51.4 12.8
180 4 4 2 37.566 75.133 0.341 3.62 4 91.2 39.8
181 1 4 -3 37.591 75.183 0.341 3.61 4 87.1 36.2
182 6 3 -1 37.725 75.449 0.342 3.59 4 114.2 62.0
183 4 1 3 37.754 75.508 0.342 3.59 4 29.4 4.1
184 4 2 -3 37.776 75.552 0.342 3.58 4 117.1 65.0
185 6 1 -2 37.819 75.639 0.343 3.57 4 40.9 7.9
186 7 0 0 37.948 75.896 0.344 3.55 2 157.8 58.5
187 1 4 3 37.967 75.935 0.344 3.55 4 64.7 19.7
188 3 6 0 37.987 75.973 0.344 3.55 4 21.3 2.1
189 3 5 -2 38.069 76.137 0.345 3.53 4 115.3 62.1
190 5 3 2 38.241 76.483 0.346 3.5 4 56.3 14.7
191 3 3 3 38.435 76.871 0.347 3.47 4 78.2 28.1
192 7 1 0 38.454 76.909 0.348 3.47 4 59.2 16.1
193 6 3 1 38.474 76.949 0.348 3.47 4 2.6 0.0
194 2 4 -3 38.769 77.539 0.35 3.42 4 50.9 11.7
195 6 0 2 38.81 77.62 0.35 3.42 2 156.0 55.0
196 3 5 2 38.816 77.632 0.35 3.42 4 51.4 11.9
197 4 2 3 39.27 78.54 0.354 3.35 4 114.9 58.5
198 3 6 -1 39.302 78.604 0.354 3.35 4 2.0 0.0
199 6 1 2 39.313 78.626 0.354 3.35 4 35.4 5.5
200 6 2 -2 39.335 78.669 0.354 3.34 4 61.1 16.5
201 2 4 3 39.513 79.026 0.356 3.32 4 50.5 11.2
202 7 1 -1 39.518 79.036 0.356 3.32 4 61.7 16.7
203 3 6 1 39.673 79.346 0.357 3.3 4 3.4 0.1
204 5 5 0 39.685 79.37 0.357 3.3 4 70.7 21.8
205 0 0 4 39.761 79.521 0.358 3.29 2 89.5 17.4
206 0 6 2 39.91 79.819 0.359 3.27 4 48.7 10.2
207 7 2 0 39.962 79.925 0.359 3.26 4 71.7 22.1
208 1 0 -4 39.963 79.927 0.359 3.26 2 199.1 85.4
209 6 4 0 40.125 80.25 0.36 3.24 4 50.6 11.0
210 5 1 -3 40.15 80.299 0.36 3.24 4 91.8 36.1
211 1 6 -2 40.235 80.471 0.361 3.23 4 117.2 58.6
212 0 1 4 40.261 80.521 0.361 3.22 4 66.4 18.8
213 4 3 -3 40.293 80.586 0.361 3.22 4 29.3 3.6
214 7 1 1 40.381 80.762 0.362 3.21 4 42.7 7.8
215 1 0 4 40.456 80.911 0.363 3.2 2 17.1 0.6
216 1 1 -4 40.463 80.926 0.363 3.2 4 26.0 2.9
217 1 6 2 40.481 80.962 0.363 3.2 4 52.3 11.6
218 5 4 -2 40.519 81.038 0.363 3.19 4 53.8 12.2
219 6 2 2 40.813 81.625 0.365 3.16 4 3.1 0.0
220 3 4 -3 40.832 81.665 0.365 3.16 4 52.0 11.3
221 5 5 -1 40.863 81.725 0.366 3.15 4 51.9 11.2
222 1 7 0 40.906 81.812 0.366 3.15 4 5.6 0.1
223 1 1 4 40.954 81.907 0.366 3.14 4 96.9 39.0
224 7 2 -1 41.016 82.031 0.367 3.14 4 29.7 3.7
225 2 0 -4 41.061 82.122 0.367 3.13 2 1.6 0.0
226 4 5 -2 41.098 82.196 0.367 3.13 4 28.9 3.5
227 4 6 0 41.14 82.28 0.368 3.12 4 13.8 0.8
228 6 4 -1 41.238 82.477 0.368 3.11 4 54.3 12.1
229 2 6 -2 41.453 82.907 0.37 3.09 4 54.9 12.3
230 5 5 1 41.475 82.95 0.37 3.09 4 52.9 11.4
231 2 1 -4 41.557 83.115 0.371 3.08 4 28.3 3.3
232 5 2 -3 41.642 83.284 0.371 3.07 4 41.1 6.9
233 5 4 2 41.743 83.487 0.372 3.06 4 7.7 0.2
234 0 2 4 41.752 83.505 0.372 3.06 4 9.7 0.4
235 4 3 3 41.763 83.526 0.372 3.06 4 21.7 1.9
236 6 3 -2 41.827 83.653 0.373 3.05 4 33.1 4.4
237 0 5 3 41.838 83.677 0.373 3.05 4 43.0 7.5
238 7 2 1 41.872 83.743 0.373 3.05 4 52.4 11.1
239 3 4 3 41.933 83.867 0.374 3.04 4 39.2 6.2
240 0 7 1 41.937 83.873 0.374 3.04 4 38.8 6.1
241 2 6 2 41.942 83.884 0.374 3.04 4 47.2 9.0
242 1 2 -4 41.953 83.906 0.374 3.04 4 99.0 39.5
243 6 4 1 41.972 83.943 0.374 3.04 4 63.0 16.0
244 5 1 3 41.987 83.974 0.374 3.04 4 118.4 56.4
245 2 0 4 42.039 84.077 0.374 3.03 2 87.8 15.5
246 4 5 2 42.076 84.151 0.375 3.03 4 43.2 7.5
247 1 5 -3 42.1 84.2 0.375 3.03 4 44.1 7.8
248 2 7 0 42.242 84.484 0.376 3.02 4 17.8 1.3
249 1 7 -1 42.32 84.64 0.376 3.01 4 156.7 97.8
250 4 6 -1 42.37 84.741 0.377 3.01 4 34.8 4.8
251 1 2 4 42.441 84.881 0.377 3.0 4 25.1 2.5
252 1 7 1 42.442 84.884 0.377 3.0 4 11.9 0.6
253 7 3 0 42.447 84.893 0.377 3.0 4 65.7 17.1
254 1 5 3 42.466 84.931 0.377 3.0 4 10.5 0.4
255 2 1 4 42.533 85.066 0.378 2.99 4 30.0 3.6
256 4 6 1 42.857 85.715 0.38 2.97 4 27.8 3.0
257 7 0 -2 43.027 86.055 0.381 2.95 2 105.9 21.9
258 3 0 -4 43.04 86.08 0.382 2.95 2 17.2 0.6
259 2 2 -4 43.041 86.082 0.382 2.95 4 56.8 12.6
260 2 5 -3 43.248 86.497 0.383 2.94 4 11.3 0.5
261 6 3 2 43.288 86.576 0.383 2.93 4 21.1 1.7
262 5 2 3 43.469 86.938 0.385 2.92 4 51.2 10.1
263 7 3 -1 43.49 86.979 0.385 2.92 4 15.1 0.9
264 7 1 -2 43.521 87.041 0.385 2.92 4 15.4 0.9
265 3 1 -4 43.533 87.066 0.385 2.92 4 4.7 0.1
266 3 6 -2 43.551 87.103 0.385 2.91 4 43.1 7.2
267 2 7 -1 43.589 87.179 0.385 2.91 4 25.3 2.5
268 4 4 -3 43.76 87.52 0.387 2.9 4 35.8 4.9
269 2 7 1 43.832 87.664 0.387 2.9 4 103.7 41.2
270 2 5 3 43.977 87.955 0.388 2.89 4 28.5 3.1
271 2 2 4 44.013 88.026 0.388 2.88 4 76.5 22.3
272 5 3 -3 44.111 88.223 0.389 2.88 4 44.9 7.7
273 0 3 4 44.221 88.442 0.39 2.87 4 51.9 10.2
274 3 6 2 44.28 88.56 0.39 2.87 4 115.4 50.5
275 7 3 1 44.34 88.679 0.391 2.86 4 85.8 27.9
276 1 3 -4 44.421 88.841 0.391 2.86 4 21.4 1.7
277 3 7 0 44.457 88.914 0.392 2.86 4 22.9 2.0
278 3 0 4 44.497 88.995 0.392 2.85 2 13.2 0.3
279 6 5 0 44.579 89.159 0.392 2.85 4 18.7 1.3
280 8 0 0 44.652 89.303 0.393 2.85 2 42.1 3.3
281 7 0 2 44.728 89.455 0.393 2.84 2 68.0 8.7
282 6 1 -3 44.855 89.709 0.394 2.84 4 14.5 0.8
283 1 3 4 44.906 89.812 0.395 2.83 4 75.3 21.2
284 5 5 -2 44.968 89.937 0.395 2.83 4 44.2 7.3
285 3 1 4 44.99 89.98 0.395 2.83 4 4.5 0.1
286 7 2 -2 44.998 89.997 0.395 2.83 4 3.7 0.1
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 5.04 10.08 10.18176 1375.4 100.0 100.0 5.6
2 1 1 0 7.337 14.675 7.00365 1343.1 97.7 97.4 5.6
3 2 0 0 10.119 20.239 5.09088 93.7 6.8 6.8 5.6
4 0 1 1 10.651 21.302 4.83953 574.6 41.8 41.5 5.6
5 0 2 0 10.684 21.369 4.8245 621.6 45.2 44.9 5.6
6 2 1 0 11.458 22.916 4.50261 352.2 25.6 25.4 5.6
7 1 2 0 11.839 23.678 4.35982 105.8 7.7 7.6 5.6
8 1 1 1 11.959 23.918 4.31667 1269.0 92.3 91.4 5.6
9 2 2 0 14.799 29.598 3.50182 44.7 3.3 3.2 5.6
10 1 2 -1 14.955 29.911 3.46601 323.7 23.5 23.2 5.6
11 2 1 1 15.018 30.037 3.4518 71.3 5.2 5.1 5.6
12 3 0 0 15.281 30.561 3.39392 127.3 9.3 9.1 5.6
13 1 3 0 16.956 33.913 3.06695 239.1 17.4 17.1 5.7
14 2 2 -1 17.326 34.652 3.00344 355.0 25.8 25.4 5.7
15 2 2 1 17.749 35.497 2.9342 579.6 42.1 41.4 5.7
16 3 1 -1 18.477 36.954 2.82232 988.5 71.9 70.5 5.7
17 0 0 2 18.65 37.301 2.79701 42.2 3.1 3.0 5.7
18 0 3 1 18.711 37.421 2.78831 192.5 14.0 13.7 5.7
19 3 2 0 18.798 37.595 2.77587 242.5 17.6 17.3 5.7
20 3 1 1 19.074 38.149 2.73708 35.8 2.6 2.6 5.7
21 1 0 -2 19.174 38.347 2.72344 48.6 3.5 3.5 5.7
22 2 3 0 19.205 38.41 2.71912 232.8 16.9 16.6 5.7
23 1 3 -1 19.33 38.66 2.70225 46.8 3.4 3.3 5.7
24 0 1 2 19.448 38.897 2.68642 86.8 6.3 6.2 5.7
25 1 3 1 19.523 39.046 2.67651 118.5 8.6 8.4 5.7
26 1 0 2 19.561 39.123 2.6715 292.8 21.3 20.8 5.7
27 1 1 -2 19.954 39.908 2.62104 235.7 17.1 16.8 5.7
28 1 1 2 20.329 40.658 2.57464 29.2 2.1 2.1 5.7
29 4 0 0 20.573 41.146 2.54544 50.2 3.6 3.6 5.7
30 2 0 -2 21.041 42.081 2.49134 143.8 10.5 10.2 5.7
31 2 3 -1 21.275 42.55 2.46511 30.1 2.2 2.1 5.7
32 4 1 0 21.31 42.621 2.46124 32.1 2.3 2.3 5.7
33 3 2 1 21.353 42.705 2.45659 248.8 18.1 17.6 5.7
34 2 3 1 21.632 43.263 2.4264 36.2 2.6 2.6 5.7
35 1 2 -2 22.157 44.314 2.37165 20.9 1.5 1.5 5.7
36 1 4 0 22.4 44.799 2.34727 67.5 4.9 4.8 5.7
37 2 1 2 22.461 44.922 2.34119 69.0 5.0 4.9 5.7
38 1 2 2 22.502 45.005 2.33711 57.4 4.2 4.1 5.7
39 4 1 1 23.724 47.449 2.22316 244.3 17.8 17.2 5.7
40 0 4 1 23.816 47.633 2.21508 195.1 14.2 13.8 5.7
41 3 0 -2 23.995 47.99 2.19954 42.1 3.1 3.0 5.7
42 2 2 2 24.483 48.966 2.15834 201.0 14.6 14.1 5.7
43 3 3 1 24.77 49.54 2.13488 98.0 7.1 6.9 5.7
44 4 2 -1 25.043 50.086 2.11306 46.0 3.3 3.2 5.7
45 0 3 2 25.075 50.149 2.11058 127.5 9.3 9.0 5.7
46 1 3 -2 25.49 50.98 2.07842 92.2 6.7 6.5 5.8
47 4 2 1 25.67 51.341 2.06481 124.5 9.1 8.7 5.8
48 1 3 2 25.801 51.602 2.05506 20.0 1.5 1.4 5.8
49 2 4 -1 25.974 51.948 2.04232 58.3 4.2 4.1 5.8
50 5 0 0 26.056 52.112 2.03635 27.0 2.0 1.9 5.8
51 3 2 -2 26.547 53.093 2.00136 136.7 9.9 9.6 5.8
52 5 1 0 26.675 53.349 1.99246 44.6 3.2 3.1 5.8
53 3 4 0 27.06 54.119 1.96621 81.7 5.9 5.7 5.8
54 4 3 -1 28.121 56.241 1.89774 126.6 9.2 8.8 5.8
55 4 1 -2 28.376 56.752 1.88206 13.9 1.0 1.0 5.8
56 3 4 1 29.044 58.088 1.84242 44.4 3.2 3.1 5.8
57 0 4 2 29.318 58.635 1.82673 50.0 3.6 3.5 5.8
58 0 5 1 29.361 58.721 1.8243 24.0 1.7 1.7 5.8
59 3 3 -2 29.515 59.031 1.81559 26.0 1.9 1.8 5.8
60 1 4 -2 29.692 59.384 1.80576 20.9 1.5 1.4 5.8
61 1 5 -1 29.805 59.61 1.79955 31.3 2.3 2.2 5.8
62 5 2 -1 29.84 59.68 1.79763 65.2 4.7 4.5 5.8
63 1 4 2 29.973 59.946 1.79038 15.3 1.1 1.1 5.8
64 2 1 -3 30.867 61.733 1.74345 187.2 13.6 13.0 5.8
65 4 2 2 31.215 62.431 1.7259 98.0 7.1 6.8 5.8
66 2 5 -1 31.252 62.503 1.72411 22.2 1.6 1.5 5.8
67 5 3 0 31.324 62.649 1.72051 24.8 1.8 1.7 5.8
68 2 5 1 31.524 63.049 1.7107 90.0 6.5 6.2 5.9
69 2 4 2 31.619 63.239 1.70609 112.7 8.2 7.8 5.9
70 1 2 3 31.652 63.303 1.70453 30.8 2.2 2.1 5.9
71 2 1 3 31.687 63.374 1.70283 119.6 8.7 8.3 5.9
72 4 4 -1 32.095 64.19 1.68346 23.1 1.7 1.6 5.9
73 3 5 0 32.221 64.442 1.67757 67.5 4.9 4.6 5.9
74 6 1 0 32.356 64.713 1.67131 26.1 1.9 1.8 5.9
75 5 1 -2 32.785 65.57 1.65186 48.5 3.5 3.3 5.9
76 5 3 1 33.282 66.564 1.62997 22.7 1.7 1.6 5.9
77 3 4 -2 33.39 66.779 1.62532 41.6 3.0 2.9 5.9
78 5 0 2 33.572 67.144 1.61751 142.7 10.4 9.8 5.9
79 3 5 -1 33.627 67.254 1.61517 14.3 1.0 1.0 5.9
80 1 3 -3 33.956 67.911 1.60139 119.0 8.7 8.2 5.9
81 3 5 1 34.021 68.041 1.5987 26.0 1.9 1.8 5.9
82 1 6 0 34.27 68.54 1.58847 19.0 1.4 1.3 5.9
83 3 1 3 34.307 68.615 1.58696 21.3 1.5 1.5 5.9
84 1 3 3 34.347 68.695 1.58533 47.1 3.4 3.2 5.9
85 5 2 -2 34.388 68.775 1.5837 19.2 1.4 1.3 5.9
86 3 2 -3 34.72 69.439 1.57044 45.4 3.3 3.1 5.9
87 1 5 2 34.874 69.749 1.56434 44.3 3.2 3.0 5.9
88 5 4 0 35.088 70.175 1.55604 29.2 2.1 2.0 5.9
89 0 6 1 35.361 70.722 1.54557 23.0 1.7 1.6 5.9
90 4 5 0 35.566 71.133 1.53781 76.5 5.6 5.2 5.9
91 2 6 0 35.682 71.365 1.53347 113.2 8.2 7.7 5.9
92 2 5 -2 35.894 71.788 1.52564 108.6 7.9 7.4 5.9
93 5 4 -1 36.313 72.627 1.5104 16.8 1.2 1.1 6.0
94 2 5 2 36.403 72.807 1.50718 58.8 4.3 4.0 6.0
95 6 3 0 36.581 73.162 1.50087 53.6 3.9 3.6 6.0
96 4 5 -1 36.849 73.697 1.49151 67.0 4.9 4.5 6.0
97 5 4 1 36.947 73.894 1.4881 27.4 2.0 1.9 6.0
98 5 3 -2 36.986 73.973 1.48674 31.4 2.3 2.1 6.0
99 6 0 -2 37.31 74.62 1.4757 147.9 10.8 10.0 6.0
100 4 5 1 37.353 74.706 1.47425 18.6 1.4 1.3 6.0
101 4 4 2 37.566 75.133 1.4671 76.0 5.5 5.1 6.0
102 6 3 -1 37.725 75.449 1.46185 66.1 4.8 4.5 6.0
103 4 2 -3 37.776 75.552 1.46017 65.0 4.7 4.4 6.0
104 7 0 0 37.948 75.896 1.45454 78.1 5.7 5.3 6.0
105 3 5 -2 38.069 76.137 1.45062 62.1 4.5 4.2 6.0
106 5 3 2 38.241 76.483 1.44506 14.7 1.1 1.0 6.0
107 3 3 3 38.435 76.871 1.43889 44.1 3.2 3.0 6.0
108 6 0 2 38.81 77.62 1.42716 66.9 4.9 4.5 6.0
109 4 2 3 39.27 78.54 1.4131 58.5 4.3 3.9 6.0
110 6 2 -2 39.335 78.669 1.41116 22.0 1.6 1.5 6.0
111 7 1 -1 39.518 79.036 1.40567 27.9 2.0 1.9 6.0
112 5 5 0 39.685 79.37 1.40073 21.8 1.6 1.5 6.0
113 0 0 4 39.761 79.521 1.39851 17.4 1.3 1.2 6.0
114 1 0 -4 39.963 79.927 1.39259 107.6 7.8 7.2 6.0
115 5 1 -3 40.15 80.299 1.38722 47.0 3.4 3.1 6.0
116 1 6 -2 40.235 80.471 1.38477 77.4 5.6 5.2 6.0
117 1 6 2 40.481 80.962 1.37779 14.4 1.0 1.0 6.1
118 3 4 -3 40.832 81.665 1.36799 22.5 1.6 1.5 6.1
119 1 1 4 40.954 81.907 1.36465 39.0 2.8 2.6 6.1
120 2 6 -2 41.453 82.907 1.35113 23.7 1.7 1.6 6.1
121 1 2 -4 41.953 83.906 1.33797 60.7 4.4 4.0 6.1
122 5 1 3 41.987 83.974 1.33708 72.4 5.3 4.8 6.1
123 2 0 4 42.039 84.077 1.33575 15.5 1.1 1.0 6.1
124 1 5 -3 42.1 84.2 1.33417 15.3 1.1 1.0 6.1
125 1 7 -1 42.32 84.64 1.32853 97.8 7.1 6.5 6.1
126 7 3 0 42.447 84.893 1.32531 20.6 1.5 1.4 6.1
127 7 0 -2 43.027 86.055 1.31085 35.1 2.5 2.3 6.1
128 2 7 1 43.832 87.664 1.29155 41.2 3.0 2.7 6.2
129 2 2 4 44.013 88.026 1.28732 22.3 1.6 1.5 6.2
130 3 6 2 44.28 88.56 1.28116 50.5 3.7 3.3 6.2
131 7 3 1 44.34 88.679 1.27979 27.9 2.0 1.8 6.2
132 1 3 4 44.906 89.812 1.26704 21.2 1.5 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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