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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MALACHITE
2, f-malachite
Cu(2)(OH)(2)CO(3)
Monoclinic P 2(1)/a Z = 4
R =0.021 NR =635
22 .1 .1993
Ref.Str.:
Zigan F., Joswig W., Schuster H.D., Mason S.A. (1977)
* Z. Kristallogr., 145, 412-426
Reserv:
Neutron diffr. data. U(ij) see in original. S.O.L.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.502 alpha = 90.0
b = 11.974 beta = 98.75
c = 3.24 gamma = 90.0
Unit cell volume (cub. angs.) = 364.35
Molar volume ( cub.cm/mol.) = 54.86
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4981 0.2879 0.8925 0.0 Cu = 1.00
2 0.2324 0.3933 0.388 0.0 Cu = 1.00
3 0.1315 0.1365 0.3417 0.0 O = 1.00
4 0.3332 0.2354 0.45 0.0 O = 1.00
5 0.3341 0.0562 0.6308 0.0 O = 1.00
6 0.094 0.3516 0.9191 0.0 O = 1.00
7 0.3772 0.4162 0.8598 0.0 O = 1.00
8 0.2662 0.1408 0.4727 0.0 C = 1.00
9 0.0167 0.4048 0.8444 0.0 H = 1.00
10 0.4105 0.4918 0.8296 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4981 0.2879 0.8925
2 2 0.2324 0.3933 0.388
3 3 0.1315 0.1365 0.3417
4 4 0.3332 0.2354 0.45
5 5 0.3341 0.0562 0.6308
6 6 0.094 0.3516 0.9191
7 7 0.3772 0.4162 0.8598
8 8 0.2662 0.1408 0.4727
9 9 0.0167 0.4048 0.8444
10 10 0.4105 0.4918 0.8296
11 1 0.5019 0.7121 0.1075
12 2 0.7676 0.6067 0.612
13 3 0.8685 0.8635 0.6583
14 4 0.6668 0.7646 0.55
15 5 0.6659 0.9438 0.3692
16 6 0.906 0.6485 0.0809
17 7 0.6228 0.5839 0.1402
18 8 0.7338 0.8593 0.5273
19 9 0.9833 0.5952 0.1556
20 10 0.5895 0.5082 0.1704
21 1 0.9981 0.2121 0.8925
22 2 0.7324 0.1067 0.388
23 3 0.6315 0.3635 0.3417
24 4 0.8332 0.2646 0.45
25 5 0.8341 0.4438 0.6308
26 6 0.594 0.1484 0.9191
27 7 0.8772 0.0838 0.8598
28 8 0.7662 0.3593 0.4727
29 9 0.5167 0.0952 0.8444
30 10 0.9105 0.0082 0.8296
31 1 0.0019 0.7879 0.1075
32 2 0.2676 0.8933 0.612
33 3 0.3685 0.6365 0.6583
34 4 0.1667 0.7354 0.55
35 5 0.1659 0.5562 0.3692
36 6 0.406 0.8515 0.0809
37 7 0.1228 0.9161 0.1402
38 8 0.2338 0.6407 0.5273
39 9 0.4833 0.9048 0.1556
40 10 0.0895 0.9918 0.1704
X-ray density (g/cm cub.) = 4.03
MU (1/cm) = 140.314 Mass attenuation coefficient (cm**2/g) = 34.82
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 2.808 6
2.6408 4
2.0548 4
1.9107 7
1.9956 3
2.5096 3
1.8982 6
2 Cu 2.808 6
2.1153 4
2.3725 6
1.9182 6
1.9145 7
2.3694 7
2.0486 5
3 O 3.264 9
3.24 3
3.24 3
2.2355 4
2.2268 5
3.2346 6
2.9131 6
3.207 7
2.7429 7
2.7158 7
4 O 3.264 9
2.2355 3
3.24 4
3.24 4
2.2238 5
3.2345 6
2.9783 6
2.5402 7
2.9595 7
2.8963 6
5 O 3.264 9
2.2268 3
2.2238 4
3.24 5
3.24 5
2.7367 6
2.8803 6
3.1649 6
3.2526 7
2.8986 7
6 O 3.264 11
2.9131 3
3.2346 3
2.9783 4
3.2345 4
3.24 6
3.24 6
2.8346 7
2.8963 4
2.7367 5
2.8803 5
3.1649 5
7 O 3.264 11
2.9595 4
2.5402 4
2.8346 6
3.24 7
3.24 7
3.1072 7
2.7429 3
3.207 3
2.7158 3
3.2526 5
2.8986 5
8 C 1.872 3
1.2869 3
1.3077 4
1.2659 5
9 H 1.632 1
0.9752 6
10 H 1.632 1
0.9692 7
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 1 0 5.983 11.966 0.068 181.1 4 15.9 138.3
2 0 2 0 7.392 14.784 0.084 117.87 2 72.9 942.9
3 1 2 0 8.776 17.553 0.099 82.97 4 71.3 1271.8
4 2 0 0 9.441 18.883 0.106 71.4 2 31.7 108.2
5 2 1 0 10.149 20.297 0.114 61.5 4 3.9 2.7
6 2 2 0 12.033 24.066 0.135 43.14 4 103.5 1391.4
7 1 3 0 12.104 24.209 0.136 42.61 4 53.0 361.1
8 0 0 1 13.918 27.837 0.156 31.73 2 29.2 40.6
9 0 1 1 14.418 28.836 0.162 29.43 4 21.4 40.6
10 1 1 -1 14.504 29.008 0.163 29.06 4 6.4 3.6
11 2 3 0 14.672 29.344 0.164 28.36 4 17.5 26.2
12 3 1 0 14.734 29.468 0.165 28.1 4 49.3 205.8
13 0 4 0 14.911 29.822 0.167 27.39 2 75.1 232.5
14 2 0 -1 15.649 31.298 0.175 24.69 2 245.4 2241.2
15 1 4 0 15.669 31.337 0.175 24.63 4 46.7 161.9
16 0 2 1 15.83 31.66 0.177 24.09 4 64.5 302.1
17 1 1 1 15.865 31.729 0.177 23.98 4 60.5 264.4
18 1 2 -1 15.909 31.818 0.178 23.83 4 27.8 55.3
19 2 1 -1 16.1 32.2 0.18 23.23 4 117.7 969.8
20 3 2 0 16.121 32.242 0.18 23.16 4 47.6 158.0
21 1 2 1 17.169 34.339 0.192 20.2 4 3.1 0.6
22 2 2 -1 17.389 34.778 0.194 19.65 4 28.1 46.9
23 2 4 0 17.768 35.535 0.198 18.74 4 130.0 954.9
24 0 3 1 17.962 35.924 0.2 18.3 4 65.5 236.5
25 1 3 -1 18.033 36.066 0.201 18.15 4 30.2 49.7
26 2 0 1 18.125 36.249 0.202 17.94 2 134.6 490.0
27 3 3 0 18.223 36.446 0.203 17.73 4 61.7 203.3
28 2 1 1 18.522 37.044 0.206 17.11 4 88.9 407.8
29 3 1 -1 18.864 37.728 0.21 16.43 4 49.7 122.2
30 4 0 0 19.152 38.304 0.213 15.89 2 107.4 276.2
31 1 3 1 19.171 38.341 0.213 15.86 4 26.5 33.4
32 2 3 -1 19.37 38.741 0.215 15.5 4 26.9 33.8
33 1 5 0 19.387 38.773 0.215 15.47 4 78.0 283.8
34 4 1 0 19.532 39.063 0.217 15.22 4 9.8 4.4
35 2 2 1 19.672 39.345 0.219 14.98 4 84.1 319.0
36 3 2 -1 19.998 39.995 0.222 14.44 4 66.3 191.4
37 0 4 1 20.624 41.249 0.229 13.48 4 83.0 280.0
38 4 2 0 20.634 41.269 0.229 13.47 4 65.7 175.0
39 1 4 -1 20.687 41.374 0.229 13.39 4 5.1 1.0
40 3 4 0 20.857 41.713 0.231 13.15 4 39.3 61.3
41 2 5 0 21.165 42.331 0.234 12.72 4 83.5 266.9
42 2 3 1 21.474 42.949 0.238 12.31 4 34.5 44.1
43 1 4 1 21.707 43.415 0.24 12.02 4 64.5 150.5
44 3 3 -1 21.777 43.555 0.241 11.93 4 84.2 254.9
45 2 4 -1 21.888 43.776 0.242 11.8 4 55.0 107.4
46 3 1 1 22.018 44.036 0.243 11.64 4 84.1 248.1
47 4 0 -1 22.095 44.19 0.244 11.55 2 36.8 23.5
48 4 3 0 22.373 44.746 0.247 11.23 4 28.5 27.4
49 4 1 -1 22.433 44.866 0.248 11.16 4 22.6 17.1
50 0 6 0 22.704 45.409 0.251 10.86 2 85.1 118.4
51 3 2 1 23.023 46.047 0.254 10.53 4 101.7 328.1
52 1 6 0 23.241 46.481 0.256 10.3 4 73.6 168.3
53 4 2 -1 23.424 46.849 0.258 10.12 4 99.0 298.8
54 0 5 1 23.681 47.362 0.261 9.87 4 55.1 90.3
55 1 5 -1 23.737 47.475 0.261 9.82 4 102.7 311.9
56 2 4 1 23.811 47.621 0.262 9.75 4 0.6 0.0
57 3 5 0 23.889 47.779 0.263 9.68 4 75.3 165.2
58 3 4 -1 24.09 48.181 0.265 9.5 4 78.1 174.5
59 5 1 0 24.526 49.053 0.269 9.12 4 38.1 39.9
60 3 3 1 24.628 49.256 0.27 9.03 4 5.8 0.9
61 4 4 0 24.642 49.284 0.271 9.02 4 4.1 0.5
62 1 5 1 24.657 49.314 0.271 9.01 4 9.5 2.5
63 2 6 0 24.796 49.592 0.272 8.89 4 51.4 70.8
64 2 5 -1 24.821 49.642 0.272 8.87 4 11.9 3.8
65 4 3 -1 25.009 50.018 0.274 8.72 4 67.5 119.9
66 5 2 0 25.455 50.911 0.279 8.38 4 85.6 185.0
67 4 0 1 25.806 51.612 0.283 8.12 2 34.1 14.2
68 4 1 1 26.107 52.214 0.286 7.91 4 16.9 6.8
69 5 1 -1 26.577 53.154 0.29 7.59 4 16.6 6.3
70 2 5 1 26.582 53.163 0.29 7.59 4 12.8 3.7
71 3 4 1 26.753 53.505 0.292 7.48 4 22.6 11.5
72 3 5 -1 26.84 53.68 0.293 7.43 4 21.6 10.5
73 5 3 0 26.952 53.903 0.294 7.36 4 42.3 39.6
74 4 2 1 26.997 53.993 0.295 7.33 4 59.8 79.1
75 0 6 1 27.052 54.103 0.295 7.29 4 42.4 39.5
76 1 6 -1 27.103 54.206 0.296 7.26 4 11.0 2.7
77 4 4 -1 27.112 54.225 0.296 7.26 4 143.4 449.6
78 1 7 0 27.24 54.479 0.297 7.18 4 83.9 152.4
79 3 6 0 27.241 54.482 0.297 7.18 4 54.9 65.2
80 4 5 0 27.351 54.703 0.298 7.11 4 19.3 8.0
81 5 2 -1 27.456 54.912 0.299 7.05 4 117.1 291.6
82 1 6 1 27.942 55.884 0.304 6.78 4 101.7 211.4
83 2 6 -1 28.092 56.185 0.306 6.7 4 69.7 98.1
84 4 3 1 28.436 56.873 0.309 6.51 4 130.8 335.5
85 2 7 0 28.637 57.273 0.311 6.41 4 8.8 1.5
86 1 1 -2 28.679 57.357 0.312 6.39 4 74.7 107.4
87 0 0 2 28.756 57.512 0.312 6.35 2 50.0 23.9
88 5 3 -1 28.88 57.761 0.314 6.29 4 46.3 40.7
89 2 0 -2 28.952 57.905 0.314 6.25 2 38.6 14.0
90 5 4 0 28.956 57.912 0.314 6.25 4 25.4 12.2
91 0 1 2 29.036 58.072 0.315 6.21 4 164.8 508.3
92 2 1 -2 29.232 58.463 0.317 6.12 4 20.6 7.8
93 3 5 1 29.325 58.65 0.318 6.08 4 136.6 341.8
94 6 0 0 29.48 58.96 0.319 6.0 2 28.4 7.3
95 1 2 -2 29.516 59.031 0.32 5.99 4 29.5 15.7
96 4 5 -1 29.664 59.328 0.321 5.92 4 20.0 7.1
97 2 6 1 29.718 59.436 0.322 5.9 4 27.6 13.6
98 6 1 0 29.756 59.512 0.322 5.88 4 13.5 3.2
99 0 2 2 29.867 59.734 0.323 5.83 4 31.3 17.2
100 3 6 -1 29.959 59.917 0.324 5.79 4 109.9 210.8
101 2 2 -2 30.059 60.118 0.325 5.75 4 21.7 8.2
102 1 1 2 30.284 60.569 0.327 5.65 4 85.4 124.2
103 4 4 1 30.377 60.754 0.328 5.61 4 75.7 97.1
104 4 6 0 30.436 60.871 0.329 5.59 4 43.6 32.1
105 6 2 0 30.574 61.149 0.33 5.53 4 85.7 122.4
106 3 1 -2 30.664 61.329 0.331 5.5 4 28.3 13.2
107 5 1 1 30.67 61.34 0.331 5.5 4 88.0 128.1
108 0 7 1 30.699 61.397 0.331 5.48 4 66.4 72.9
109 1 7 -1 30.746 61.492 0.332 5.47 4 77.5 99.0
110 5 4 -1 30.803 61.607 0.332 5.44 4 11.1 2.0
111 3 7 0 30.874 61.747 0.333 5.42 4 97.6 155.6
112 1 3 -2 30.879 61.758 0.333 5.41 4 20.1 6.6
113 6 0 -1 30.919 61.839 0.334 5.4 2 91.8 68.5
114 0 8 0 30.973 61.946 0.334 5.38 2 37.6 11.4
115 1 2 2 31.095 62.189 0.335 5.33 4 48.2 37.3
116 6 1 -1 31.188 62.376 0.336 5.3 4 49.4 38.9
117 0 3 2 31.221 62.443 0.336 5.28 4 19.8 6.2
118 1 8 0 31.408 62.816 0.338 5.21 4 73.0 83.7
119 2 3 -2 31.408 62.817 0.338 5.21 4 102.0 163.4
120 5 5 0 31.412 62.824 0.338 5.21 4 126.5 251.3
121 3 2 -2 31.469 62.938 0.339 5.19 4 30.9 15.0
122 5 2 1 31.474 62.949 0.339 5.19 4 6.2 0.6
123 1 7 1 31.523 63.046 0.339 5.17 4 102.8 164.6
124 2 7 -1 31.663 63.325 0.341 5.12 4 32.6 16.4
125 6 3 0 31.911 63.823 0.343 5.04 4 51.9 40.8
126 6 2 -1 31.985 63.97 0.344 5.01 4 37.3 21.0
127 2 0 2 32.098 64.197 0.345 4.97 2 23.4 4.1
128 3 6 1 32.291 64.582 0.347 4.91 4 12.7 2.4
129 2 1 2 32.361 64.722 0.347 4.89 4 34.2 17.2
130 1 3 2 32.419 64.839 0.348 4.87 4 21.4 6.7
131 4 6 -1 32.612 65.224 0.35 4.8 4 28.8 12.0
132 4 0 -2 32.649 65.298 0.35 4.79 2 69.2 34.6
133 2 8 0 32.694 65.387 0.351 4.78 4 75.5 82.1
134 1 4 -2 32.732 65.465 0.351 4.77 4 54.3 42.3
135 4 5 1 32.769 65.539 0.351 4.76 4 46.3 30.8
136 3 3 -2 32.785 65.57 0.351 4.75 4 0.7 0.0
137 5 3 1 32.791 65.581 0.352 4.75 4 100.1 143.3
138 4 1 -2 32.91 65.819 0.353 4.71 4 107.8 164.9
139 0 4 2 33.064 66.128 0.354 4.67 4 1.8 0.0
140 2 2 2 33.143 66.286 0.355 4.64 4 2.4 0.1
141 5 5 -1 33.179 66.357 0.355 4.63 4 81.3 92.1
142 2 7 1 33.183 66.365 0.355 4.63 4 67.6 63.8
143 2 4 -2 33.245 66.491 0.356 4.61 4 55.8 43.2
144 6 3 -1 33.29 66.58 0.356 4.6 4 7.5 0.8
145 3 7 -1 33.409 66.818 0.357 4.56 4 30.6 12.8
146 4 2 -2 33.685 67.37 0.36 4.49 4 17.5 4.1
147 6 4 0 33.733 67.467 0.36 4.47 4 127.2 218.1
148 4 7 0 33.859 67.717 0.362 4.44 4 32.9 14.5
149 1 4 2 34.227 68.455 0.365 4.34 4 38.3 19.1
150 5 6 0 34.275 68.55 0.366 4.33 4 35.4 16.4
151 2 3 2 34.425 68.851 0.367 4.29 4 126.5 206.8
152 3 4 -2 34.584 69.167 0.368 4.25 4 57.8 42.8
153 5 4 1 34.589 69.178 0.368 4.25 4 81.4 84.7
154 0 8 1 34.616 69.232 0.369 4.24 4 66.9 57.1
155 1 8 -1 34.66 69.321 0.369 4.23 4 117.0 174.4
156 3 8 0 34.78 69.561 0.37 4.2 4 59.6 44.9
157 4 3 -2 34.958 69.916 0.372 4.15 4 15.4 3.0
158 1 5 -2 35.038 70.077 0.373 4.14 4 63.6 50.5
159 6 4 -1 35.076 70.152 0.373 4.13 4 26.8 8.9
160 3 1 2 35.192 70.383 0.374 4.1 4 56.1 38.9
161 7 1 0 35.291 70.582 0.375 4.08 4 73.5 66.4
162 0 5 2 35.359 70.719 0.376 4.06 4 12.3 1.9
163 1 8 1 35.392 70.784 0.376 4.05 4 16.5 3.3
164 6 0 1 35.43 70.859 0.376 4.04 2 63.2 24.3
165 2 8 -1 35.524 71.048 0.377 4.02 4 21.0 5.3
166 2 5 -2 35.535 71.07 0.377 4.02 4 38.1 17.6
167 4 6 1 35.577 71.153 0.378 4.01 4 6.7 0.5
168 3 7 1 35.619 71.239 0.378 4.0 4 36.7 16.2
169 6 1 1 35.68 71.36 0.379 3.99 4 79.5 75.9
170 1 9 0 35.785 71.57 0.38 3.97 4 64.2 49.2
171 5 1 -2 35.894 71.788 0.381 3.94 4 44.5 23.5
172 4 7 -1 35.926 71.852 0.381 3.94 4 25.4 7.7
173 3 2 2 35.943 71.887 0.381 3.93 4 39.8 18.8
174 5 6 -1 35.971 71.941 0.381 3.93 4 12.8 1.9
175 6 5 0 36.009 72.017 0.382 3.92 4 16.0 3.0
176 7 2 0 36.042 72.084 0.382 3.91 4 65.0 49.8
177 2 4 2 36.185 72.37 0.383 3.88 4 13.4 2.1
178 7 1 -1 36.248 72.496 0.384 3.87 4 5.4 0.3
179 6 2 1 36.428 72.855 0.385 3.83 4 34.2 13.5
180 1 5 2 36.489 72.978 0.386 3.82 4 96.0 106.0
181 5 2 -2 36.64 73.279 0.387 3.79 4 10.5 1.3
182 4 4 -2 36.707 73.413 0.388 3.78 4 37.9 16.3
183 3 5 -2 36.836 73.671 0.389 3.75 4 76.1 65.4
184 5 5 1 36.841 73.681 0.389 3.75 4 19.5 4.3
185 2 8 1 36.967 73.933 0.39 3.73 4 24.1 6.5
186 7 2 -1 36.991 73.982 0.391 3.72 4 41.4 19.2
187 2 9 0 36.996 73.991 0.391 3.72 4 22.8 5.8
188 3 3 2 37.182 74.365 0.392 3.69 4 44.2 21.7
189 3 8 -1 37.183 74.365 0.392 3.69 4 28.4 9.0
190 7 3 0 37.28 74.559 0.393 3.67 4 92.5 94.6
191 6 5 -1 37.315 74.631 0.393 3.66 4 24.4 6.6
192 5 7 0 37.522 75.043 0.395 3.63 4 54.9 32.9
193 4 8 0 37.612 75.225 0.396 3.61 4 14.6 2.3
194 6 3 1 37.661 75.321 0.397 3.6 4 23.9 6.2
195 1 6 -2 37.769 75.539 0.398 3.58 4 91.9 91.1
196 5 3 -2 37.87 75.74 0.398 3.57 4 54.4 31.8
197 0 6 2 38.081 76.163 0.4 3.53 4 8.5 0.8
198 7 3 -1 38.217 76.434 0.402 3.51 4 28.6 8.6
199 2 6 -2 38.252 76.504 0.402 3.5 4 5.7 0.3
200 2 5 2 38.399 76.799 0.403 3.48 4 49.6 25.8
201 4 0 2 38.475 76.949 0.404 3.47 2 1.1 0.0
202 6 6 0 38.713 77.427 0.406 3.43 4 1.4 0.0
203 4 1 2 38.718 77.436 0.406 3.43 4 78.9 64.3
204 4 7 1 38.779 77.559 0.407 3.42 4 61.5 38.9
205 0 9 1 38.825 77.65 0.407 3.42 4 31.5 10.2
206 1 9 -1 38.868 77.735 0.407 3.41 4 22.3 5.1
207 3 4 2 38.893 77.785 0.408 3.41 4 81.7 68.5
208 4 5 -2 38.91 77.82 0.408 3.4 4 24.4 6.1
209 3 9 0 38.982 77.965 0.408 3.39 4 76.7 60.1
210 7 4 0 38.988 77.977 0.408 3.39 4 40.1 16.4
211 5 7 -1 39.161 78.323 0.41 3.37 4 47.6 23.0
212 1 6 2 39.182 78.363 0.41 3.36 4 66.0 44.2
213 3 8 1 39.305 78.611 0.411 3.35 4 55.7 31.3
214 6 0 -2 39.324 78.649 0.411 3.34 2 31.9 5.1
215 6 4 1 39.364 78.728 0.412 3.34 4 3.6 0.1
216 4 2 2 39.445 78.889 0.412 3.33 4 26.2 6.9
217 3 6 -2 39.52 79.041 0.413 3.32 4 54.5 29.7
218 5 6 1 39.525 79.051 0.413 3.32 4 40.3 16.3
219 6 1 -2 39.566 79.132 0.413 3.31 4 29.2 8.5
220 1 9 1 39.57 79.139 0.413 3.31 4 91.4 83.4
221 5 4 -2 39.571 79.141 0.414 3.31 4 81.9 66.9
222 4 8 -1 39.601 79.203 0.414 3.31 4 52.7 27.7
223 2 9 -1 39.696 79.393 0.415 3.29 4 10.1 1.0
224 7 4 -1 39.913 79.827 0.416 3.27 4 69.8 48.0
225 6 6 -1 39.99 79.98 0.417 3.26 4 37.7 14.0
226 0 10 0 40.038 80.076 0.418 3.25 2 80.5 31.7
227 6 2 -2 40.289 80.577 0.42 3.22 4 45.0 19.6
228 1 10 0 40.429 80.857 0.421 3.2 4 8.6 0.7
229 4 3 2 40.648 81.296 0.423 3.18 4 4.8 0.2
230 1 7 -2 40.914 81.829 0.425 3.15 4 38.0 13.7
231 8 0 0 41.007 82.015 0.426 3.14 2 131.3 81.4
232 2 6 2 41.053 82.107 0.426 3.13 4 18.8 3.3
233 3 5 2 41.06 82.121 0.426 3.13 4 49.7 23.3
234 2 9 1 41.09 82.18 0.427 3.13 4 50.2 23.7
235 5 8 0 41.151 82.303 0.427 3.12 4 46.1 20.0
236 7 5 0 41.155 82.31 0.427 3.12 4 3.6 0.1
237 7 1 1 41.187 82.374 0.427 3.12 4 19.5 3.6
238 0 7 2 41.22 82.44 0.428 3.11 4 81.7 62.7
239 8 1 0 41.247 82.493 0.428 3.11 4 54.4 27.8
240 3 9 -1 41.3 82.599 0.428 3.11 4 70.2 46.1
241 2 7 -2 41.387 82.774 0.429 3.1 4 86.9 70.4
242 6 3 -2 41.487 82.973 0.43 3.09 4 115.3 123.6
243 6 5 1 41.526 83.051 0.43 3.08 4 16.2 2.4
244 4 6 -2 41.556 83.112 0.431 3.08 4 28.9 7.8
245 8 0 -1 41.576 83.152 0.431 3.08 2 7.0 0.2
246 2 10 0 41.596 83.193 0.431 3.08 4 0.5 0.0
247 4 9 0 41.718 83.435 0.432 3.06 4 23.5 5.1
248 5 5 -2 41.73 83.46 0.432 3.06 4 29.7 8.2
249 8 1 -1 41.815 83.629 0.433 3.06 4 41.0 15.5
250 6 7 0 41.84 83.68 0.433 3.05 4 46.7 20.1
251 7 2 1 41.904 83.807 0.434 3.05 4 9.1 0.8
252 8 2 0 41.963 83.926 0.434 3.04 4 46.8 20.1
253 7 5 -1 42.069 84.138 0.435 3.03 4 69.2 43.7
254 1 7 2 42.3 84.6 0.437 3.01 4 3.0 0.1
255 4 4 2 42.321 84.641 0.437 3.01 4 11.1 1.1
256 4 8 1 42.381 84.762 0.438 3.0 4 39.8 14.3
257 8 2 -1 42.529 85.059 0.439 2.99 4 58.8 31.2
258 3 7 -2 42.633 85.267 0.44 2.98 4 16.7 2.5
259 5 7 1 42.638 85.277 0.44 2.98 4 33.5 10.1
260 5 8 -1 42.756 85.512 0.441 2.97 4 91.4 74.8
261 5 1 2 42.923 85.846 0.442 2.96 4 33.5 10.0
262 7 3 1 43.094 86.188 0.443 2.95 4 3.8 0.1
263 6 7 -1 43.096 86.193 0.443 2.95 4 1.0 0.0
264 8 3 0 43.153 86.306 0.444 2.94 4 39.9 14.1
265 6 4 -2 43.154 86.308 0.444 2.94 4 67.4 40.3
266 3 9 1 43.373 86.745 0.446 2.93 4 13.1 1.5
267 0 10 1 43.377 86.754 0.446 2.93 4 8.9 0.7
268 1 10 -1 43.418 86.837 0.446 2.92 4 36.7 11.9
269 3 10 0 43.531 87.062 0.447 2.92 4 31.2 8.6
270 5 2 2 43.636 87.271 0.448 2.91 4 3.4 0.1
271 4 9 -1 43.664 87.327 0.448 2.91 4 5.5 0.3
272 3 6 2 43.68 87.361 0.448 2.91 4 45.7 18.2
273 8 3 -1 43.718 87.435 0.449 2.9 4 26.9 6.3
274 7 6 0 43.774 87.548 0.449 2.9 4 26.6 6.2
275 7 1 -2 43.921 87.842 0.45 2.89 4 24.7 5.3
276 1 10 1 44.107 88.214 0.452 2.88 4 12.0 1.2
277 6 6 1 44.142 88.285 0.452 2.88 4 13.1 1.5
278 2 7 2 44.148 88.296 0.452 2.88 4 72.2 45.2
279 2 10 -1 44.232 88.463 0.453 2.87 4 77.0 51.3
280 5 6 -2 44.345 88.69 0.454 2.86 4 90.4 70.4
281 4 5 2 44.459 88.917 0.455 2.86 4 22.5 4.4
282 1 8 -2 44.485 88.97 0.455 2.86 4 59.1 30.1
283 7 2 -2 44.633 89.265 0.456 2.85 4 106.1 96.6
284 4 7 -2 44.646 89.293 0.456 2.85 4 42.9 15.8
285 7 6 -1 44.682 89.364 0.456 2.84 4 70.3 42.4
286 7 4 1 44.755 89.51 0.457 2.84 4 28.6 7.0
287 0 8 2 44.787 89.575 0.457 2.84 4 12.8 1.4
288 8 4 0 44.814 89.628 0.458 2.84 4 25.1 5.4
289 5 3 2 44.822 89.643 0.458 2.84 4 29.0 7.2
290 2 8 -2 44.953 89.907 0.459 2.83 4 30.4 7.9
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 5.983 11.966 7.38965 138.3 5.8 5.8 5.6
2 0 2 0 7.392 14.784 5.987 942.9 39.2 39.7 5.6
3 1 2 0 8.776 17.553 5.04841 1271.8 52.9 53.5 5.6
4 2 0 0 9.441 18.883 4.69571 108.2 4.5 4.5 5.6
5 2 2 0 12.033 24.066 3.69483 1391.4 57.9 58.2 5.6
6 1 3 0 12.104 24.209 3.67335 361.1 15.0 15.1 5.6
7 0 0 1 13.918 27.837 3.20229 40.6 1.7 1.7 5.6
8 0 1 1 14.418 28.836 3.09357 40.6 1.7 1.7 5.6
9 2 3 0 14.672 29.344 3.04116 26.2 1.1 1.1 5.6
10 3 1 0 14.734 29.468 3.02868 205.8 8.6 8.6 5.6
11 0 4 0 14.911 29.822 2.9935 232.5 9.7 9.7 5.6
12 2 0 -1 15.649 31.298 2.85556 2403.1 100.0 100.0 5.6
13 0 2 1 15.83 31.66 2.82374 302.1 12.6 12.6 5.6
14 1 1 1 15.865 31.729 2.81779 264.4 11.0 11.0 5.6
15 1 2 -1 15.909 31.818 2.81009 55.3 2.3 2.3 5.6
16 2 1 -1 16.1 32.2 2.77767 1127.8 46.9 46.9 5.6
17 2 2 -1 17.389 34.778 2.5774 46.9 2.0 1.9 5.7
18 2 4 0 17.768 35.535 2.5242 954.9 39.7 39.6 5.7
19 0 3 1 17.962 35.924 2.49775 236.5 9.8 9.8 5.7
20 1 3 -1 18.033 36.066 2.48829 49.7 2.1 2.1 5.7
21 2 0 1 18.125 36.249 2.47611 490.0 20.4 20.3 5.7
22 3 3 0 18.223 36.446 2.46322 203.3 8.5 8.4 5.7
23 2 1 1 18.522 37.044 2.42481 407.8 17.0 16.9 5.7
24 3 1 -1 18.864 37.728 2.38241 122.2 5.1 5.1 5.7
25 4 0 0 19.152 38.304 2.34785 309.7 12.9 12.8 5.7
26 1 5 0 19.387 38.773 2.32054 317.6 13.2 13.1 5.7
27 2 2 1 19.672 39.345 2.28814 319.0 13.3 13.2 5.7
28 3 2 -1 19.998 39.995 2.25241 191.4 8.0 7.9 5.7
29 0 4 1 20.624 41.249 2.18681 454.9 18.9 18.8 5.7
30 3 4 0 20.857 41.713 2.16353 61.3 2.5 2.5 5.7
31 2 5 0 21.165 42.331 2.13337 266.9 11.1 11.0 5.7
32 2 3 1 21.474 42.949 2.1041 44.1 1.8 1.8 5.7
33 1 4 1 21.707 43.415 2.08259 150.5 6.3 6.2 5.7
34 3 3 -1 21.777 43.555 2.07622 254.9 10.6 10.5 5.7
35 2 4 -1 21.888 43.776 2.06623 107.4 4.5 4.4 5.7
36 3 1 1 22.018 44.036 2.05463 248.1 10.3 10.2 5.7
37 4 3 0 22.373 44.746 2.02369 27.4 1.1 1.1 5.7
38 0 6 0 22.704 45.409 1.99567 118.4 4.9 4.9 5.7
39 3 2 1 23.023 46.047 1.96948 328.1 13.7 13.5 5.7
40 1 6 0 23.241 46.481 1.95208 168.3 7.0 6.9 5.7
41 4 2 -1 23.424 46.849 1.93762 298.8 12.4 12.2 5.7
42 0 5 1 23.681 47.362 1.91783 90.3 3.8 3.7 5.7
43 1 5 -1 23.737 47.475 1.91353 311.9 13.0 12.8 5.7
44 3 5 0 23.889 47.779 1.90206 165.2 6.9 6.8 5.7
45 3 4 -1 24.09 48.181 1.88712 174.5 7.3 7.1 5.7
46 5 1 0 24.526 49.053 1.85559 39.9 1.7 1.6 5.7
47 2 6 0 24.796 49.592 1.83667 74.6 3.1 3.0 5.7
48 4 3 -1 25.009 50.018 1.82201 119.9 5.0 4.9 5.7
49 5 2 0 25.455 50.911 1.79216 185.0 7.7 7.5 5.8
50 5 3 0 26.952 53.903 1.6995 39.6 1.6 1.6 5.8
51 4 2 1 26.997 53.993 1.69689 79.1 3.3 3.2 5.8
52 0 6 1 27.052 54.103 1.69369 39.5 1.6 1.6 5.8
53 4 4 -1 27.112 54.225 1.69018 452.3 18.8 18.4 5.8
54 1 7 0 27.24 54.479 1.68288 217.6 9.1 8.8 5.8
55 5 2 -1 27.456 54.912 1.67065 291.6 12.1 11.8 5.8
56 1 6 1 27.942 55.884 1.64386 211.4 8.8 8.6 5.8
57 2 6 -1 28.092 56.185 1.63578 98.1 4.1 4.0 5.8
58 4 3 1 28.436 56.873 1.61762 335.5 14.0 13.6 5.8
59 1 1 -2 28.679 57.357 1.6051 107.4 4.5 4.3 5.8
60 5 3 -1 28.88 57.761 1.59484 40.7 1.7 1.6 5.8
61 2 0 -2 28.952 57.905 1.59121 26.2 1.1 1.1 5.8
62 0 1 2 29.036 58.072 1.58702 508.3 21.2 20.5 5.8
63 3 5 1 29.325 58.65 1.57276 341.8 14.2 13.8 5.8
64 3 6 -1 29.959 59.917 1.54249 210.8 8.8 8.5 5.8
65 1 1 2 30.284 60.569 1.52745 124.2 5.2 5.0 5.8
66 4 4 1 30.377 60.754 1.52324 97.1 4.0 3.9 5.8
67 4 6 0 30.436 60.871 1.52058 32.1 1.3 1.3 5.8
68 6 2 0 30.574 61.149 1.51434 122.4 5.1 4.9 5.8
69 5 1 1 30.67 61.34 1.51009 214.3 8.9 8.6 5.8
70 1 7 -1 30.746 61.492 1.50671 99.0 4.1 4.0 5.8
71 3 7 0 30.874 61.747 1.50109 162.2 6.8 6.5 5.8
72 6 0 -1 30.919 61.839 1.49909 68.5 2.8 2.8 5.8
73 1 2 2 31.095 62.189 1.49148 37.3 1.6 1.5 5.8
74 6 1 -1 31.188 62.376 1.48747 38.9 1.6 1.6 5.8
75 5 5 0 31.412 62.824 1.47793 498.4 20.7 20.0 5.9
76 1 7 1 31.523 63.046 1.47325 164.6 6.9 6.6 5.9
77 6 3 0 31.911 63.823 1.45719 40.8 1.7 1.6 5.9
78 4 0 -2 32.649 65.298 1.42778 34.6 1.4 1.4 5.9
79 2 8 0 32.694 65.387 1.42606 82.1 3.4 3.3 5.9
80 1 4 -2 32.732 65.465 1.42456 42.3 1.8 1.7 5.9
81 5 3 1 32.791 65.581 1.42231 174.0 7.2 7.0 5.9
82 4 1 -2 32.91 65.819 1.41774 164.9 6.9 6.6 5.9
83 5 5 -1 33.179 66.357 1.40754 155.9 6.5 6.2 5.9
84 2 4 -2 33.245 66.491 1.40505 43.2 1.8 1.7 5.9
85 6 4 0 33.733 67.467 1.38707 218.1 9.1 8.7 5.9
86 2 3 2 34.425 68.851 1.36252 206.8 8.6 8.2 5.9
87 5 4 1 34.589 69.178 1.35688 184.7 7.7 7.3 5.9
88 1 8 -1 34.66 69.321 1.35443 174.4 7.3 6.9 5.9
89 3 8 0 34.78 69.561 1.35034 44.9 1.9 1.8 5.9
90 1 5 -2 35.038 70.077 1.34166 50.5 2.1 2.0 5.9
91 3 1 2 35.192 70.383 1.33657 38.9 1.6 1.5 5.9
92 7 1 0 35.291 70.582 1.33329 66.4 2.8 2.6 5.9
93 6 0 1 35.43 70.859 1.32875 24.3 1.0 1.0 5.9
94 6 1 1 35.68 71.36 1.32064 75.9 3.2 3.0 5.9
95 1 9 0 35.785 71.57 1.31729 49.2 2.0 1.9 5.9
96 3 2 2 35.943 71.887 1.31227 28.4 1.2 1.1 5.9
97 7 2 0 36.042 72.084 1.30916 49.8 2.1 2.0 5.9
98 1 5 2 36.489 72.978 1.29532 106.0 4.4 4.2 6.0
99 3 5 -2 36.836 73.671 1.28483 69.7 2.9 2.7 6.0
100 7 2 -1 36.991 73.982 1.2802 31.5 1.3 1.2 6.0
101 3 3 2 37.182 74.365 1.27455 30.7 1.3 1.2 6.0
102 7 3 0 37.28 74.559 1.27171 94.6 3.9 3.7 6.0
103 5 7 0 37.522 75.043 1.2647 32.9 1.4 1.3 6.0
104 1 6 -2 37.769 75.539 1.25763 91.1 3.8 3.6 6.0
105 5 3 -2 37.87 75.74 1.25479 31.8 1.3 1.2 6.0
106 2 5 2 38.399 76.799 1.24011 25.8 1.1 1.0 6.0
107 4 1 2 38.718 77.436 1.23149 64.3 2.7 2.5 6.0
108 4 7 1 38.779 77.559 1.22985 38.9 1.6 1.5 6.0
109 3 4 2 38.893 77.785 1.22683 79.7 3.3 3.1 6.0
110 3 9 0 38.982 77.965 1.22445 76.5 3.2 3.0 6.0
111 1 6 2 39.182 78.363 1.21922 67.2 2.8 2.6 6.0
112 3 8 1 39.305 78.611 1.216 36.4 1.5 1.4 6.0
113 3 6 -2 39.52 79.041 1.21046 45.9 1.9 1.8 6.0
114 5 4 -2 39.571 79.141 1.20918 158.8 6.6 6.2 6.0
115 4 8 -1 39.601 79.203 1.20839 27.7 1.2 1.1 6.0
116 7 4 -1 39.913 79.827 1.20051 48.0 2.0 1.9 6.0
117 0 10 0 40.038 80.076 1.1974 31.7 1.3 1.2 6.0
118 8 0 0 41.007 82.015 1.17393 81.4 3.4 3.1 6.1
119 3 5 2 41.06 82.121 1.17268 50.4 2.1 1.9 6.1
120 0 7 2 41.22 82.44 1.16895 90.5 3.8 3.5 6.1
121 3 9 -1 41.3 82.599 1.1671 46.1 1.9 1.8 6.1
122 2 7 -2 41.387 82.774 1.16507 70.4 2.9 2.7 6.1
123 6 3 -2 41.487 82.973 1.16278 123.6 5.1 4.8 6.1
124 6 7 0 41.84 83.68 1.15476 35.6 1.5 1.4 6.1
125 7 5 -1 42.069 84.138 1.14963 43.7 1.8 1.7 6.1
126 8 2 -1 42.529 85.059 1.13952 31.2 1.3 1.2 6.1
127 5 8 -1 42.756 85.512 1.13463 74.8 3.1 2.9 6.1
128 6 4 -2 43.154 86.308 1.12621 54.4 2.3 2.1 6.1
129 2 7 2 44.148 88.296 1.10591 46.7 1.9 1.8 6.2
130 2 10 -1 44.232 88.463 1.10425 51.3 2.1 1.9 6.2
131 5 6 -2 44.345 88.69 1.10201 70.4 2.9 2.7 6.2
132 1 8 -2 44.485 88.97 1.09927 34.4 1.4 1.3 6.2
133 7 2 -2 44.633 89.265 1.09639 112.5 4.7 4.3 6.2
134 7 6 -1 44.682 89.364 1.09543 42.4 1.8 1.6 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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