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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ANTIMONSELITE
1, t-antimonite
Sb(2)Se(3)
Orthorhombic P nma Z = 4
Pnma
13 .9 .1994
Ref.Str.:
Bayliss P., Nowacki W. (1971)
* Z. Kristallogr., 135, 308-315
Ref.Composition & Lattice:
Jambor J.L., Grew E.S. (1994)
* Amer. Mineral., 79, 387-391
Reserv:
Coordinates are taken from stibnite. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.593 alpha = 90.0
b = 3.3984 beta = 90.0
c = 11.747 gamma = 90.0
Unit cell volume (cub. angs.) = 462.8
Molar volume ( cub.cm/mol.) = 69.69
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0293 0.25 0.3261 0.0 Sb = 1.00
2 0.1495 0.75 0.036 0.0 Sb = 1.00
3 0.0497 0.25 0.8769 0.0 Se = 1.00
4 0.1251 0.75 0.4386 0.0 Se = 1.00
5 0.2079 0.25 0.1917 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0293 0.25 0.3261
2 2 0.1495 0.75 0.036
3 3 0.0497 0.25 0.8769
4 4 0.1251 0.75 0.4386
5 5 0.2079 0.25 0.1917
6 1 0.4707 0.75 0.8261
7 2 0.3505 0.25 0.536
8 3 0.4503 0.75 0.3769
9 4 0.3749 0.25 0.9386
10 5 0.2921 0.75 0.6917
11 1 0.5293 0.25 0.1739
12 2 0.6495 0.75 0.464
13 3 0.5497 0.25 0.6231
14 4 0.6251 0.75 0.0614
15 5 0.7079 0.25 0.3083
16 1 0.9707 0.75 0.6739
17 2 0.8505 0.25 0.964
18 3 0.9503 0.75 0.1231
19 4 0.8749 0.25 0.5614
20 5 0.7921 0.75 0.8083
X-ray density (g/cm cub.) = 6.89
MU (1/cm) = 1841.79 Mass attenuation coefficient (cm**2/g) = 267.229
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sb 3.396 6
2.4222 4
2.4222 4
2.6038 5
3.068 3
3.068 3
3.293 4
2 Sb 3.396 7
2.7783 3
2.7783 3
2.5867 5
2.5867 5
3.3203 4
3.3203 4
2.5258 3
3 Se 4.632 11
3.3984 3
3.3984 3
4.1278 5
3.8391 4
3.9392 5
3.9392 5
3.5468 3
3.5468 3
4.224 4
3.5292 5
3.5292 5
4 Se 4.632 9
3.3984 4
3.3984 4
3.4958 5
3.4958 5
3.8391 3
3.5479 5
4.224 3
3.6581 4
3.6581 4
5 Se 4.632 10
4.1278 3
3.4958 4
3.4958 4
3.3984 5
3.3984 5
3.9392 3
3.9392 3
3.5479 4
3.5292 3
3.5292 3
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 1 6.223 12.446 0.061 167.23 4 40.1 502.6
2 0 0 2 8.76 17.519 0.085 83.3 2 61.8 297.3
3 2 0 0 8.877 17.754 0.086 81.06 2 114.3 989.1
4 1 0 2 9.83 19.659 0.095 65.71 4 19.0 44.4
5 2 0 1 9.908 19.817 0.096 64.63 4 156.8 2968.4
6 2 0 2 12.521 25.043 0.121 39.68 4 68.2 345.2
7 1 0 3 13.952 27.904 0.135 31.57 4 119.0 834.2
8 3 0 1 14.103 28.206 0.136 30.85 4 138.1 1099.4
9 0 1 1 15.902 31.804 0.153 23.85 4 100.0 445.5
10 2 0 3 16.002 32.004 0.154 23.53 4 126.2 699.5
11 3 0 2 16.085 32.171 0.155 23.27 4 255.2 2831.2
12 1 1 1 16.538 33.076 0.159 21.91 8 11.0 9.9
13 0 0 4 17.733 35.465 0.17 18.83 2 49.5 43.0
14 2 1 0 17.764 35.528 0.171 18.75 4 91.3 292.0
15 4 0 0 17.976 35.952 0.173 18.27 2 34.6 20.5
16 1 1 2 18.283 36.567 0.175 17.6 8 212.0 2955.9
17 1 0 4 18.312 36.624 0.176 17.54 4 51.4 86.5
18 2 1 1 18.328 36.656 0.176 17.51 8 1.6 0.2
19 4 0 1 18.534 37.069 0.178 17.08 4 86.0 235.7
20 3 0 3 18.978 37.956 0.182 16.22 4 75.0 170.2
21 2 1 2 19.938 39.875 0.191 14.54 8 294.8 4717.1
22 2 0 4 19.964 39.929 0.191 14.49 4 181.6 892.3
23 4 0 2 20.13 40.26 0.192 14.23 4 309.6 2546.3
24 0 1 3 20.396 40.792 0.195 13.82 4 354.5 3243.6
25 1 1 3 20.913 41.825 0.2 13.07 8 157.9 1217.6
26 3 1 1 21.019 42.038 0.2 12.92 8 15.2 11.2
27 2 1 3 22.404 44.808 0.213 11.19 8 11.0 5.0
28 3 1 2 22.467 44.934 0.214 11.12 8 210.1 1834.7
29 3 0 4 22.492 44.983 0.214 11.1 4 114.6 272.2
30 4 0 3 22.579 45.159 0.215 11.0 4 104.5 224.2
31 1 0 5 22.859 45.717 0.217 10.7 4 89.2 159.1
32 5 0 1 23.155 46.31 0.22 10.39 4 58.5 66.5
33 4 1 0 23.929 47.859 0.227 9.64 4 205.1 757.8
34 1 1 4 24.197 48.393 0.229 9.4 8 113.9 455.8
35 2 0 5 24.255 48.51 0.23 9.35 4 217.1 823.2
36 4 1 1 24.374 48.749 0.231 9.25 8 194.9 1311.8
37 5 0 2 24.503 49.007 0.232 9.14 4 205.1 718.0
38 3 1 3 24.732 49.463 0.234 8.95 8 79.3 209.9
39 2 1 4 25.538 51.075 0.241 8.32 8 166.1 857.4
40 4 1 2 25.675 51.349 0.242 8.22 8 88.4 239.7
41 4 0 4 25.697 51.393 0.242 8.2 4 145.5 324.2
42 3 0 5 26.459 52.918 0.249 7.67 4 288.5 1192.1
43 5 0 3 26.637 53.274 0.251 7.56 4 30.9 13.4
44 0 0 6 27.185 54.37 0.255 7.21 2 161.6 176.0
45 0 1 5 27.571 55.141 0.259 6.99 4 298.6 1163.5
46 6 0 0 27.576 55.153 0.259 6.98 2 160.2 167.4
47 1 0 6 27.602 55.205 0.259 6.97 4 167.3 364.1
48 3 1 4 27.668 55.336 0.26 6.93 8 229.9 1368.3
49 4 1 3 27.743 55.487 0.26 6.89 8 107.3 296.1
50 6 0 1 27.979 55.958 0.262 6.76 4 87.7 97.1
51 1 1 5 27.984 55.968 0.262 6.75 8 25.5 16.4
52 5 1 1 28.241 56.481 0.265 6.62 8 105.1 273.0
53 2 0 6 28.83 57.661 0.27 6.31 4 68.8 55.8
54 6 0 2 29.166 58.331 0.272 6.15 4 66.0 50.1
55 2 1 5 29.202 58.403 0.273 6.13 8 13.6 4.2
56 4 0 5 29.347 58.694 0.274 6.07 4 66.9 50.7
57 5 1 2 29.42 58.841 0.275 6.03 8 57.5 74.6
58 5 0 4 29.44 58.881 0.275 6.02 4 34.9 13.7
59 4 1 4 30.48 60.96 0.284 5.57 8 80.0 133.1
60 3 0 6 30.807 61.615 0.286 5.44 4 2.4 0.1
61 6 0 3 31.079 62.158 0.289 5.34 4 268.0 715.7
62 3 1 5 31.164 62.328 0.289 5.31 8 215.6 920.7
63 5 1 3 31.324 62.649 0.291 5.25 8 113.4 251.9
64 0 2 0 31.763 63.525 0.294 5.09 2 567.8 1531.9
65 6 1 0 32.176 64.352 0.298 4.95 4 489.1 2210.3
66 1 1 6 32.2 64.399 0.298 4.94 8 37.4 25.7
67 1 2 1 32.51 65.02 0.3 4.84 8 28.6 14.8
68 6 1 1 32.543 65.087 0.301 4.83 8 51.9 48.5
69 1 0 7 32.586 65.171 0.301 4.81 4 73.9 49.1
70 5 0 5 32.82 65.64 0.303 4.74 4 4.1 0.1
71 7 0 1 33.054 66.108 0.305 4.67 4 17.6 2.7
72 0 2 2 33.229 66.458 0.306 4.62 4 45.1 17.6
73 2 2 0 33.268 66.535 0.307 4.6 4 83.6 60.1
74 2 1 6 33.324 66.648 0.307 4.59 8 106.3 193.5
75 4 0 6 33.459 66.917 0.308 4.55 4 162.6 224.6
76 1 2 2 33.6 67.2 0.309 4.51 8 14.2 3.4
77 2 2 1 33.629 67.258 0.31 4.5 8 115.0 222.3
78 6 1 2 33.633 67.266 0.31 4.5 8 3.5 0.2
79 6 0 4 33.651 67.303 0.31 4.49 4 75.4 47.8
80 2 0 7 33.703 67.407 0.31 4.48 4 301.6 761.0
81 4 1 5 33.8 67.6 0.311 4.45 8 121.1 244.0
82 5 1 4 33.887 67.773 0.312 4.43 8 71.8 85.2
83 7 0 2 34.135 68.27 0.314 4.36 4 104.5 88.9
84 2 2 2 34.701 69.403 0.318 4.22 8 52.0 42.6
85 3 1 6 35.157 70.315 0.322 4.11 8 49.9 38.3
86 1 2 3 35.38 70.759 0.324 4.06 8 91.5 126.7
87 6 1 3 35.412 70.824 0.324 4.05 8 58.3 51.4
88 3 2 1 35.455 70.91 0.324 4.04 8 105.9 169.2
89 3 0 7 35.528 71.055 0.325 4.02 4 10.4 0.8
90 7 0 3 35.902 71.805 0.328 3.94 4 225.7 374.7
91 2 2 3 36.457 72.913 0.332 3.83 8 97.4 135.7
92 0 1 7 36.473 72.947 0.332 3.82 4 101.9 74.1
93 3 2 2 36.503 73.006 0.333 3.82 8 196.7 551.3
94 5 0 6 36.723 73.447 0.334 3.77 4 8.1 0.5
95 6 0 5 36.825 73.65 0.335 3.75 4 211.5 313.6
96 1 1 7 36.829 73.659 0.335 3.75 8 89.7 112.7
97 5 1 5 37.051 74.103 0.337 3.71 8 39.0 21.1
98 7 1 1 37.273 74.546 0.339 3.67 8 94.2 121.7
99 0 2 4 37.457 74.914 0.34 3.64 4 38.5 10.1
100 0 0 8 37.528 75.056 0.341 3.62 2 221.9 166.7
101 4 2 0 37.604 75.208 0.341 3.61 4 27.1 5.0
102 4 1 6 37.657 75.315 0.342 3.6 8 51.7 35.9
103 1 2 4 37.81 75.619 0.343 3.58 8 40.1 21.5
104 6 1 4 37.841 75.682 0.343 3.57 8 62.3 51.8
105 1 0 8 37.88 75.761 0.343 3.56 4 70.5 33.1
106 2 1 7 37.89 75.781 0.343 3.56 8 153.1 311.9
107 4 2 1 37.947 75.894 0.344 3.55 8 67.5 60.4
108 4 0 7 38.018 76.036 0.344 3.54 4 10.1 0.7
109 8 0 0 38.115 76.23 0.345 3.53 2 29.3 2.8
110 3 2 3 38.225 76.45 0.346 3.51 8 59.2 45.8
111 7 1 2 38.302 76.604 0.346 3.5 8 48.2 30.3
112 7 0 4 38.32 76.639 0.347 3.49 4 184.2 221.2
113 8 0 1 38.456 76.913 0.348 3.47 4 39.0 9.8
114 2 2 4 38.861 77.722 0.351 3.41 8 144.3 265.3
115 2 0 8 38.931 77.863 0.351 3.4 4 57.7 21.1
116 4 2 2 38.97 77.94 0.352 3.39 8 246.3 769.0
117 8 0 2 39.476 78.951 0.355 3.32 4 125.4 97.6
118 3 1 7 39.637 79.274 0.357 3.3 8 9.4 1.1
119 7 1 3 39.998 79.997 0.359 3.25 8 1.4 0.0
120 6 0 6 40.572 81.144 0.364 3.19 4 80.4 38.5
121 3 2 4 40.596 81.192 0.364 3.18 8 92.4 101.5
122 4 2 3 40.659 81.318 0.364 3.18 8 84.4 84.5
123 3 0 8 40.666 81.331 0.364 3.18 4 12.9 1.0
124 5 1 6 40.792 81.584 0.365 3.16 8 4.4 0.2
125 1 2 5 40.86 81.72 0.366 3.15 8 72.2 61.4
126 6 1 5 40.891 81.782 0.366 3.15 8 153.1 275.9
127 5 2 1 41.075 82.151 0.367 3.13 8 47.7 26.6
128 5 0 7 41.145 82.29 0.368 3.12 4 114.5 76.4
129 8 0 3 41.159 82.319 0.368 3.12 4 54.9 17.6
130 7 0 5 41.36 82.72 0.369 3.1 4 7.0 0.3
131 2 2 5 41.892 83.783 0.373 3.05 8 177.3 357.8
132 1 1 8 41.917 83.833 0.373 3.05 8 146.2 243.3
133 4 1 7 42.051 84.101 0.374 3.03 8 287.5 936.5
134 5 2 2 42.079 84.159 0.375 3.03 8 167.3 317.0
135 8 1 0 42.145 84.291 0.375 3.03 4 15.2 1.3
136 7 1 4 42.345 84.691 0.377 3.01 8 79.7 71.4
137 8 1 1 42.479 84.958 0.378 3.0 8 23.7 6.3
138 2 1 8 42.944 85.888 0.381 2.96 8 83.9 77.8
139 4 2 4 42.999 85.999 0.381 2.95 8 119.4 157.3
140 4 0 8 43.068 86.136 0.382 2.95 4 21.3 2.5
141 8 1 2 43.478 86.956 0.385 2.92 8 125.1 170.6
142 8 0 4 43.495 86.991 0.385 2.92 4 85.8 40.1
143 1 0 9 43.6 87.201 0.385 2.91 4 193.6 203.6
144 3 2 5 43.603 87.205 0.386 2.91 8 238.1 616.0
145 5 2 3 43.745 87.49 0.387 2.9 8 25.1 6.8
146 0 2 6 44.187 88.375 0.39 2.87 4 133.3 95.3
147 9 0 1 44.311 88.623 0.39 2.87 4 152.7 124.8
148 6 2 0 44.507 89.015 0.392 2.85 4 132.3 93.3
149 1 2 6 44.529 89.057 0.392 2.85 8 138.6 204.8
150 6 1 6 44.559 89.118 0.392 2.85 8 109.8 128.5
151 2 0 9 44.624 89.248 0.393 2.85 4 9.6 0.5
152 3 1 8 44.651 89.303 0.393 2.85 8 61.3 40.0
153 6 2 1 44.84 89.679 0.394 2.84 8 72.6 55.8
154 6 0 7 44.908 89.817 0.395 2.83 4 127.0 85.3
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 1 6.223 12.446 8.2514 502.6 9.0 9.2 5.6
2 0 0 2 8.76 17.519 5.8735 297.3 5.3 5.4 5.6
3 2 0 0 8.877 17.754 5.7965 989.1 17.6 18.0 5.6
4 2 0 1 9.908 19.817 5.1981 2968.4 52.9 53.8 5.6
5 2 0 2 12.521 25.043 4.1257 345.2 6.2 6.2 5.6
6 1 0 3 13.952 27.904 3.70977 834.2 14.9 15.0 5.6
7 3 0 1 14.103 28.206 3.67081 1099.4 19.6 19.8 5.6
8 0 1 1 15.902 31.804 3.26453 445.5 7.9 8.0 5.6
9 2 0 3 16.002 32.004 3.24471 699.5 12.5 12.6 5.6
10 3 0 2 16.085 32.171 3.22828 2831.2 50.5 50.8 5.6
11 2 1 0 17.764 35.528 2.93169 292.0 5.2 5.2 5.7
12 1 1 2 18.283 36.567 2.85116 2955.9 52.7 52.9 5.7
13 1 0 4 18.312 36.624 2.84683 86.6 1.5 1.5 5.7
14 4 0 1 18.534 37.069 2.81387 235.7 4.2 4.2 5.7
15 3 0 3 18.978 37.956 2.75047 170.2 3.0 3.0 5.7
16 2 1 2 19.938 39.875 2.62309 5609.3 100.0 100.0 5.7
17 4 0 2 20.13 40.26 2.59905 2546.3 45.4 45.4 5.7
18 0 1 3 20.396 40.792 2.56657 3243.6 57.8 57.8 5.7
19 1 1 3 20.913 41.825 2.50589 1217.6 21.7 21.7 5.7
20 3 1 2 22.467 44.934 2.34057 2106.8 37.6 37.4 5.7
21 4 0 3 22.579 45.159 2.32955 224.2 4.0 4.0 5.7
22 1 0 5 22.859 45.717 2.30259 159.1 2.8 2.8 5.7
23 5 0 1 23.155 46.31 2.27471 66.5 1.2 1.2 5.7
24 4 1 0 23.929 47.859 2.20521 757.8 13.5 13.4 5.7
25 1 1 4 24.197 48.393 2.1823 455.8 8.1 8.1 5.7
26 2 0 5 24.255 48.51 2.17735 823.2 14.7 14.5 5.7
27 4 1 1 24.374 48.749 2.16735 1311.8 23.4 23.2 5.7
28 5 0 2 24.503 49.007 2.15664 718.0 12.8 12.7 5.7
29 3 1 3 24.732 49.463 2.13798 209.9 3.7 3.7 5.7
30 2 1 4 25.538 51.075 2.07481 857.4 15.3 15.1 5.8
31 4 0 4 25.697 51.393 2.06285 563.9 10.1 9.9 5.8
32 3 0 5 26.459 52.918 2.0075 1192.1 21.3 20.9 5.8
33 0 0 6 27.185 54.37 1.95783 176.0 3.1 3.1 5.8
34 0 1 5 27.571 55.141 1.93255 1330.9 23.7 23.3 5.8
35 1 0 6 27.602 55.205 1.9305 364.1 6.5 6.4 5.8
36 3 1 4 27.668 55.336 1.92628 1368.3 24.4 24.0 5.8
37 4 1 3 27.743 55.487 1.92145 296.1 5.3 5.2 5.8
38 6 0 1 27.979 55.958 1.90655 113.5 2.0 2.0 5.8
39 5 1 1 28.241 56.481 1.89033 273.0 4.9 4.8 5.8
40 5 1 2 29.42 58.841 1.82093 88.3 1.6 1.5 5.8
41 4 1 4 30.48 60.96 1.7634 133.1 2.4 2.3 5.8
42 6 0 3 31.079 62.158 1.7327 715.7 12.8 12.4 5.8
43 3 1 5 31.164 62.328 1.72845 920.7 16.4 16.0 5.8
44 5 1 3 31.324 62.649 1.7205 251.9 4.5 4.4 5.8
45 0 2 0 31.763 63.525 1.6992 1531.9 27.3 26.5 5.9
46 6 1 0 32.176 64.352 1.67967 2236.1 39.9 38.6 5.9
47 2 2 0 33.268 66.535 1.63058 60.1 1.1 1.0 5.9
48 2 1 6 33.324 66.648 1.62815 193.5 3.5 3.3 5.9
49 4 0 6 33.459 66.917 1.62235 224.6 4.0 3.9 5.9
50 2 2 1 33.629 67.258 1.6151 273.4 4.9 4.7 5.9
51 2 0 7 33.703 67.407 1.61195 761.0 13.6 13.1 5.9
52 4 1 5 33.8 67.6 1.60788 244.0 4.4 4.2 5.9
53 5 1 4 33.887 67.773 1.60427 85.2 1.5 1.5 5.9
54 7 0 2 34.135 68.27 1.59399 88.9 1.6 1.5 5.9
55 1 2 3 35.38 70.759 1.54486 126.7 2.3 2.2 5.9
56 3 2 1 35.455 70.91 1.54201 169.2 3.0 2.9 5.9
57 7 0 3 35.902 71.805 1.52532 374.7 6.7 6.4 5.9
58 2 2 3 36.457 72.913 1.50528 209.7 3.7 3.6 6.0
59 3 2 2 36.503 73.006 1.50363 551.3 9.8 9.4 6.0
60 6 0 5 36.825 73.65 1.49232 426.3 7.6 7.2 6.0
61 7 1 1 37.273 74.546 1.47695 121.7 2.2 2.1 6.0
62 0 0 8 37.528 75.056 1.46837 166.7 3.0 2.8 6.0
63 2 1 7 37.89 75.781 1.45642 345.0 6.1 5.8 6.0
64 4 2 1 37.947 75.894 1.45457 60.4 1.1 1.0 6.0
65 7 0 4 38.32 76.639 1.44257 251.5 4.5 4.2 6.0
66 2 2 4 38.861 77.722 1.42558 265.3 4.7 4.5 6.0
67 4 2 2 38.97 77.94 1.42222 769.0 13.7 13.0 6.0
68 8 0 2 39.476 78.951 1.40694 97.6 1.7 1.6 6.0
69 3 2 4 40.596 81.192 1.37456 140.0 2.5 2.3 6.1
70 4 2 3 40.659 81.318 1.37281 85.5 1.5 1.4 6.1
71 1 2 5 40.86 81.72 1.36723 61.4 1.1 1.0 6.1
72 6 1 5 40.891 81.782 1.36638 275.9 4.9 4.6 6.1
73 5 0 7 41.145 82.29 1.35943 94.0 1.7 1.6 6.1
74 2 2 5 41.892 83.783 1.33956 601.1 10.7 10.0 6.1
75 4 1 7 42.051 84.101 1.33544 1253.5 22.3 20.8 6.1
76 7 1 4 42.345 84.691 1.32789 71.4 1.3 1.2 6.1
77 2 1 8 42.944 85.888 1.3129 77.8 1.4 1.3 6.1
78 4 2 4 42.999 85.999 1.31154 157.3 2.8 2.6 6.1
79 8 1 2 43.478 86.956 1.29994 210.7 3.8 3.5 6.1
80 3 2 5 43.603 87.205 1.29697 819.6 14.6 13.5 6.2
81 0 2 6 44.187 88.375 1.28328 95.3 1.7 1.6 6.2
82 9 0 1 44.311 88.623 1.28044 124.8 2.2 2.0 6.2
83 1 2 6 44.529 89.057 1.27549 426.6 7.6 7.0 6.2
84 6 0 7 44.908 89.817 1.26699 85.3 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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