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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MOHITE
2, analogue
Cu(2)GeSe(3)
Monoclinic C c Z = 4
R =0.027 NR =1824
8 .12 .25
Ref.Str.:
A. Dugarte-Dugarte, N. Ramirez Pineda, L. Nieves, J.A. Henao,
G. Diaz de Delgado, J.M. Delgado (2021)
* Acta Cryst., B77, 158-167, doi.org/10.1107/S2052520620016571
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.7703 alpha = 90.0
b = 11.8624 beta = 108.51
c = 6.7705 gamma = 90.0
Unit cell volume (cub. angs.) = 515.62
Molar volume ( cub.cm/mol.) = 77.64
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9999 0.9134 0.4999 0.0 Cu = 1.00
2 0.5149 0.7532 0.5046 0.0 Cu = 1.00
3 0.5282 0.0859 0.523 0.0 Ge = 1.00
4 0.3865 0.9189 0.64 0.0 Se = 1.00
5 0.3888 0.2456 0.6317 0.0 Se = 1.00
6 0.8921 0.0843 0.6247 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9999 0.9134 0.4999
2 2 0.5149 0.7532 0.5046
3 3 0.5282 0.0859 0.523
4 4 0.3865 0.9189 0.64
5 5 0.3888 0.2456 0.6317
6 6 0.8921 0.0843 0.6247
7 1 0.0 0.0866 0.0
8 2 0.5149 0.2468 0.0046
9 3 0.5282 0.9141 0.023
10 4 0.3865 0.0811 0.14
11 5 0.3888 0.7544 0.1317
12 6 0.8921 0.9158 0.1247
13 1 0.4999 0.5866 0.0
14 2 0.0149 0.7468 0.0046
15 3 0.0282 0.4141 0.023
16 4 0.8865 0.5811 0.14
17 5 0.8888 0.2544 0.1317
18 6 0.3921 0.4157 0.1247
19 1 0.5 0.4134 0.5
20 2 0.0149 0.2532 0.5046
21 3 0.0282 0.5859 0.523
22 4 0.8865 0.4189 0.64
23 5 0.8888 0.7456 0.6317
24 6 0.3921 0.5842 0.6247
X-ray density (g/cm cub.) = 5.62
MU (1/cm) = 560.62 Mass attenuation coefficient (cm**2/g) = 99.72
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.492 4
2.4856 4
2.3964 6
2.4106 6
2.3984 5
2 Cu 3.492 4
2.4421 4
2.3948 5
2.4029 5
2.4079 6
3 Ge 3.096 4
2.4398 4
2.3371 5
2.3388 6
2.4634 4
4 Se 4.632 12
3.8757 5
3.9753 6
3.8522 6
3.8938 4
3.8938 4
3.8545 5
3.9603 5
3.9186 6
3.9952 6
3.9895 5
3.9325 5
3.9716 6
5 Se 4.632 12
3.8757 4
3.9219 6
3.8561 6
3.9603 4
3.8545 4
3.9564 5
3.9564 5
3.8945 6
3.9887 6
3.9325 4
3.9895 4
4.0179 6
6 Se 4.632 12
3.8522 4
3.9753 4
3.8561 5
3.9219 5
3.9952 4
3.9186 4
3.9313 6
3.9313 6
3.9887 5
3.8945 5
3.9716 4
4.0179 5
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 0 2 0 8.674 17.347 0.084 85.0 2 0.9 0.0
2 1 1 0 9.115 18.23 0.089 76.76 4 15.4 27.4
3 1 1 -1 10.334 20.669 0.1 59.24 4 9.9 8.7
4 0 2 1 11.848 23.695 0.115 44.56 4 20.0 26.8
5 1 1 1 13.792 27.584 0.133 32.35 4 6.6 2.1
6 1 3 0 15.407 30.814 0.149 25.54 4 7.3 2.0
7 0 0 2 16.179 32.358 0.156 22.98 2 475.8 3913.9
8 2 0 0 16.18 32.359 0.156 22.98 2 468.4 3793.4
9 1 3 -1 16.182 32.364 0.156 22.97 4 467.8 7565.1
10 1 1 -2 16.227 32.453 0.156 22.83 4 14.6 7.3
11 0 4 0 17.554 35.109 0.169 19.25 2 12.0 2.1
12 2 2 -1 17.966 35.933 0.172 18.29 4 4.0 0.4
13 0 2 2 18.471 36.943 0.177 17.21 4 12.8 4.2
14 2 2 0 18.472 36.944 0.177 17.21 4 6.8 1.2
15 1 3 1 18.655 37.31 0.179 16.84 4 25.5 16.5
16 2 0 -2 18.999 37.998 0.182 16.18 2 21.7 5.7
17 0 4 1 19.404 38.809 0.186 15.44 4 7.9 1.4
18 1 3 -2 20.581 41.161 0.197 13.54 4 4.1 0.3
19 1 1 2 20.911 41.822 0.2 13.07 4 53.9 57.2
20 2 2 -2 21.025 42.051 0.201 12.91 4 11.1 2.4
21 2 2 1 22.338 44.675 0.212 11.27 4 36.5 22.6
22 1 5 0 23.699 47.398 0.225 9.86 4 38.9 22.4
23 1 1 -3 23.797 47.594 0.226 9.77 4 14.0 2.9
24 3 1 -1 23.798 47.595 0.226 9.77 4 5.2 0.4
25 2 4 -1 23.841 47.681 0.226 9.73 4 35.4 18.3
26 0 4 2 24.244 48.488 0.23 9.36 4 12.3 2.1
27 2 4 0 24.244 48.488 0.23 9.36 4 11.3 1.8
28 1 5 -1 24.246 48.492 0.23 9.36 4 15.0 3.2
29 1 3 2 24.569 49.137 0.232 9.08 4 7.5 0.8
30 3 1 0 25.133 50.266 0.237 8.63 4 48.5 30.5
31 3 1 -2 25.406 50.813 0.24 8.42 4 45.3 26.0
32 1 5 1 26.081 52.162 0.246 7.93 4 21.3 5.4
33 2 4 -2 26.346 52.692 0.248 7.75 4 18.1 3.8
34 0 2 3 26.381 52.762 0.248 7.72 4 59.7 41.4
35 2 2 -3 26.645 53.291 0.251 7.55 4 40.7 18.8
36 2 0 2 26.892 53.785 0.253 7.39 2 576.0 1845.2
37 0 6 0 26.899 53.798 0.253 7.39 2 582.7 1887.4
38 1 3 -3 27.155 54.309 0.255 7.23 4 578.9 3646.6
39 3 3 -1 27.155 54.311 0.255 7.23 4 579.0 3648.2
40 2 4 1 27.463 54.925 0.258 7.05 4 48.0 24.5
41 1 5 -2 27.593 55.186 0.259 6.97 4 21.5 4.8
42 0 6 1 28.254 56.508 0.265 6.61 4 5.7 0.3
43 3 3 0 28.376 56.753 0.266 6.54 4 3.1 0.1
44 2 2 2 28.476 56.952 0.267 6.49 4 13.1 1.7
45 3 3 -2 28.628 57.256 0.268 6.41 4 4.0 0.2
46 1 1 3 29.116 58.233 0.272 6.17 4 12.6 1.5
47 3 1 1 29.117 58.234 0.272 6.17 4 5.2 0.2
48 3 1 -3 29.611 59.222 0.276 5.94 4 11.5 1.2
49 1 5 2 30.908 61.815 0.287 5.4 4 50.5 20.7
50 0 4 3 31.026 62.051 0.288 5.36 4 49.3 19.6
51 2 4 -3 31.265 62.529 0.29 5.27 4 36.6 10.6
52 2 6 -1 31.762 63.524 0.294 5.09 4 12.9 1.3
53 1 3 3 32.091 64.183 0.297 4.98 4 377.1 1064.3
54 3 3 1 32.092 64.184 0.297 4.97 4 386.3 1117.0
55 0 6 2 32.096 64.192 0.297 4.97 4 391.8 1148.6
56 2 6 0 32.096 64.193 0.297 4.97 4 387.1 1121.0
57 1 1 -4 32.352 64.704 0.299 4.89 4 18.1 2.4
58 2 0 -4 32.557 65.115 0.301 4.82 2 375.5 511.5
59 4 0 -2 32.558 65.117 0.301 4.82 2 380.4 524.9
60 3 3 -3 32.559 65.119 0.301 4.82 4 392.7 1118.9
61 2 4 2 32.933 65.865 0.304 4.71 4 7.4 0.4
62 1 7 0 33.086 66.172 0.305 4.66 4 27.6 5.3
63 1 5 -3 33.165 66.33 0.306 4.64 4 18.7 2.5
64 3 5 -1 33.166 66.331 0.306 4.64 4 14.3 1.4
65 4 2 -1 33.425 66.85 0.308 4.56 4 42.6 12.5
66 1 7 -1 33.528 67.057 0.309 4.53 4 19.2 2.5
67 0 0 4 33.868 67.736 0.312 4.43 2 17.0 1.0
68 4 0 0 33.869 67.738 0.312 4.43 2 17.5 1.0
69 2 6 -2 33.874 67.749 0.312 4.43 4 8.7 0.5
70 2 2 -4 33.978 67.956 0.312 4.4 4 17.8 2.1
71 4 2 -2 33.979 67.958 0.312 4.4 4 13.0 1.1
72 3 5 0 34.256 68.511 0.315 4.33 4 60.5 23.8
73 3 5 -2 34.482 68.964 0.316 4.27 4 28.6 5.3
74 2 6 1 34.841 69.682 0.319 4.18 4 9.4 0.6
75 1 7 1 35.046 70.092 0.321 4.13 4 19.6 2.4
76 1 3 -4 35.174 70.347 0.322 4.1 4 1.9 0.0
77 3 1 2 35.182 70.365 0.322 4.1 4 62.1 23.8
78 0 2 4 35.263 70.525 0.323 4.08 4 16.1 1.6
79 4 2 0 35.264 70.527 0.323 4.08 4 14.0 1.2
80 3 1 -4 35.852 71.704 0.327 3.95 4 38.9 9.0
81 2 2 3 36.213 72.426 0.33 3.87 4 51.7 15.6
82 1 7 -2 36.331 72.662 0.331 3.85 4 21.3 2.6
83 4 2 -3 36.876 73.752 0.335 3.74 4 54.3 16.6
84 0 8 0 37.101 74.202 0.337 3.7 2 16.4 0.8
85 4 4 -1 37.563 75.126 0.341 3.62 4 17.5 1.7
86 1 5 3 37.656 75.312 0.342 3.6 4 17.7 1.7
87 3 5 1 37.656 75.313 0.342 3.6 4 21.4 2.5
88 3 3 2 37.907 75.814 0.343 3.56 4 5.5 0.2
89 0 6 3 38.02 76.039 0.344 3.54 4 10.1 0.5
90 2 4 -4 38.09 76.181 0.345 3.53 4 21.8 2.5
91 4 4 -2 38.091 76.182 0.345 3.53 4 14.6 1.1
92 3 5 -3 38.092 76.184 0.345 3.53 4 21.7 2.5
93 2 6 -3 38.237 76.475 0.346 3.51 4 11.7 0.7
94 0 8 1 38.251 76.501 0.346 3.5 4 25.6 3.5
95 1 1 4 38.349 76.698 0.347 3.49 4 45.9 11.1
96 3 3 -4 38.559 77.117 0.348 3.46 4 5.6 0.2
97 1 7 2 39.249 78.498 0.354 3.35 4 56.9 16.4
98 0 4 4 39.321 78.642 0.354 3.34 4 16.1 1.3
99 4 4 0 39.322 78.644 0.354 3.34 4 6.7 0.2
100 4 2 1 39.351 78.701 0.354 3.34 4 55.4 15.4
101 2 6 2 39.773 79.545 0.358 3.28 4 499.0 1229.9
102 2 4 3 40.238 80.475 0.361 3.23 4 31.9 4.9
103 1 5 -4 40.56 81.119 0.363 3.19 4 25.7 3.2
104 4 0 -4 40.624 81.249 0.364 3.18 2 499.3 596.4
105 4 4 -3 40.879 81.759 0.366 3.15 4 41.9 8.3
106 1 3 4 41.002 82.004 0.367 3.14 4 5.3 0.1
107 1 7 -3 41.307 82.614 0.369 3.11 4 15.5 1.1
108 3 7 -1 41.307 82.615 0.369 3.11 4 11.8 0.6
109 2 8 -1 41.339 82.679 0.369 3.1 4 30.2 4.3
110 0 8 2 41.642 83.283 0.371 3.07 4 27.9 3.6
111 2 8 0 41.642 83.284 0.371 3.07 4 24.5 2.8
112 5 1 -2 41.862 83.725 0.373 3.05 4 32.9 5.0
113 4 2 -4 41.939 83.877 0.374 3.04 4 18.9 1.6
114 1 1 -5 42.057 84.113 0.374 3.03 4 14.7 1.0
115 5 1 -1 42.058 84.117 0.374 3.03 4 6.7 0.2
116 3 7 0 42.32 84.64 0.376 3.01 4 26.8 3.3
117 3 7 -2 42.532 85.064 0.378 2.99 4 48.3 10.5
118 2 2 -5 42.843 85.685 0.38 2.97 4 35.2 5.5
119 3 1 3 43.051 86.102 0.382 2.95 4 10.3 0.5
120 3 5 2 43.19 86.381 0.383 2.94 4 77.3 26.4
121 2 8 -2 43.272 86.544 0.383 2.93 4 28.6 3.6
122 4 4 1 43.295 86.59 0.383 2.93 4 63.0 17.5
123 3 5 -4 43.825 87.649 0.387 2.9 4 38.9 6.6
124 1 9 0 43.851 87.701 0.387 2.89 4 15.3 1.0
125 3 1 -5 43.897 87.794 0.388 2.89 4 18.7 1.5
126 5 1 -3 43.898 87.796 0.388 2.89 4 14.0 0.9
127 4 6 -1 44.162 88.323 0.389 2.87 4 11.0 0.5
128 2 8 1 44.174 88.348 0.39 2.87 4 17.8 1.4
129 2 0 4 44.244 88.489 0.39 2.87 2 338.7 247.6
130 4 0 2 44.245 88.49 0.39 2.87 2 329.4 234.3
131 1 9 -1 44.257 88.514 0.39 2.87 4 338.5 494.7
132 5 3 -2 44.475 88.95 0.392 2.86 4 6.9 0.2
133 5 1 0 44.482 88.965 0.392 2.86 4 69.9 21.0
134 1 3 -5 44.668 89.336 0.393 2.85 4 344.2 507.1
135 5 3 -1 44.67 89.339 0.393 2.85 4 337.4 487.3
136 2 6 -4 44.672 89.345 0.393 2.85 4 329.9 466.0
137 4 6 -2 44.673 89.346 0.393 2.85 4 333.8 476.9
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 3 -1 16.182 32.364 3.20956 15272.3 100.0 100.0 5.6
2 0 6 0 26.899 53.798 1.97707 3732.5 24.4 23.9 5.8
3 3 3 -1 27.155 54.311 1.9598 7294.8 47.8 46.7 5.8
4 2 6 0 32.096 64.193 1.68339 4450.9 29.1 28.1 5.9
5 3 3 -3 32.559 65.119 1.66203 2155.3 14.1 13.6 5.9
6 2 6 2 39.773 79.545 1.39816 1229.9 8.1 7.5 6.0
7 4 0 -4 40.624 81.249 1.37377 596.4 3.9 3.6 6.1
8 1 9 -1 44.257 88.514 1.28169 976.6 6.4 5.8 6.2
9 1 3 -5 44.668 89.336 1.27235 1937.3 12.7 11.6 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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