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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INGODITE
1, s-ingodite
Bi[Te(0.55)S(0.45)]
Hexagonal P 3(-)m1 Z = 3
P3(-)m1
4 .2 .1992
Ref.Str.:
Bayliss P. (1991)
* Amer. Mineral., 76, 257-265
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.246 alpha = 90.0
b = 4.246 beta = 90.0
c = 23.26 gamma = 120.0
Unit cell volume (cub. angs.) = 363.16
Molar volume ( cub.cm/mol.) = 72.92
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.124 0.0 Bi = 1.00
2 0.3333 0.6667 0.291 0.0 Bi = 1.00
3 0.6667 0.3333 0.459 0.0 Bi = 1.00
4 0.0 0.0 0.362 0.0 S = 0.45, Te = 0.55
5 0.3333 0.6667 0.056 0.0 S = 0.45, Te = 0.55
6 0.6667 0.3333 0.211 0.0 S = 0.45, Te = 0.55
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.124
2 2 0.3333 0.6667 0.291
3 3 0.6667 0.3333 0.459
4 4 0.0 0.0 0.362
5 5 0.3333 0.6667 0.056
6 6 0.6667 0.3333 0.211
7 1 0.0 0.0 0.876
8 2 0.6667 0.3333 0.709
9 3 0.3333 0.6667 0.541
10 4 0.0 0.0 0.638
11 5 0.6667 0.3333 0.944
12 6 0.3333 0.6667 0.789
X-ray density (g/cm cub.) = 8.05
MU (1/cm) = 1953.577 Mass attenuation coefficient (cm**2/g) = 242.625
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Bi 3.972 6
2.9174 5
2.9174 5
2.9174 5
3.1788 6
3.1787 6
3.1788 6
2 Bi 3.972 6
2.9558 4
2.9558 4
2.9558 4
3.0777 6
3.0777 6
3.0777 6
3 Bi 3.972 3
3.3317 4
3.3317 4
3.3317 4
4 S ,Te 5.064 9
4.246 4
4.246 4
4.246 4
4.246 4
4.246 4
4.246 4
4.2832 6
4.2831 6
4.2832 6
5 S ,Te 5.064 12
4.246 5
4.246 5
4.246 5
4.246 5
4.246 5
4.246 5
4.3598 6
4.3598 6
4.3598 6
3.5772 5
3.5772 5
3.5772 5
6 S ,Te 5.064 12
4.2832 4
4.2831 4
4.2832 4
4.3598 5
4.3598 5
4.3598 5
4.246 6
4.246 6
4.246 6
4.246 6
4.246 6
4.246 6
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 1 1.898 3.796 0.021 1820.7 2 41.6 4769.0
2 0 0 2 3.798 7.595 0.043 452.94 2 17.9 220.2
3 0 0 3 5.702 11.403 0.064 199.66 2 61.7 1151.6
4 0 0 4 7.612 15.224 0.086 111.03 2 10.9 19.9
5 0 0 5 9.531 19.062 0.107 70.02 2 215.3 4920.5
6 0 0 6 11.461 22.921 0.129 47.77 2 14.4 15.1
7 1 0 0 12.092 24.184 0.136 42.7 6 0.0 0.0
8 1 0 -1 12.244 24.488 0.138 41.59 6 164.1 5097.0
9 1 0 1 12.244 24.488 0.138 41.59 6 56.7 608.6
10 1 0 -2 12.691 25.383 0.143 38.57 6 4.8 4.1
11 1 0 2 12.691 25.383 0.143 38.57 6 13.9 33.9
12 0 0 7 13.404 26.808 0.15 34.37 2 95.4 474.0
13 1 0 -3 13.406 26.811 0.15 34.36 6 124.0 2403.8
14 1 0 3 13.406 26.811 0.15 34.36 6 47.9 359.4
15 1 0 -4 14.35 28.7 0.161 29.73 6 11.9 19.2
16 1 0 4 14.35 28.7 0.161 29.73 6 583.6 46065.0
17 0 0 8 15.363 30.725 0.172 25.69 2 23.3 21.2
18 1 0 -5 15.487 30.974 0.173 25.25 6 62.7 451.5
19 1 0 5 15.487 30.974 0.173 25.25 6 32.1 118.3
20 1 0 -6 16.782 33.563 0.187 21.23 6 32.5 101.9
21 1 0 6 16.782 33.563 0.187 21.23 6 46.0 204.6
22 0 0 9 17.34 34.68 0.193 19.77 2 77.6 180.7
23 1 0 -7 18.206 36.413 0.203 17.77 6 56.2 255.7
24 1 0 7 18.206 36.413 0.203 17.77 6 65.1 342.6
25 0 0 10 19.339 38.678 0.215 15.55 2 40.2 38.2
26 1 0 -8 19.739 39.478 0.219 14.86 6 520.1 18288.6
27 1 0 8 19.739 39.478 0.219 14.86 6 12.9 11.3
28 1 1 0 21.274 42.548 0.236 12.58 6 533.6 16288.1
29 0 0 11 21.363 42.726 0.236 12.46 2 65.3 80.6
30 1 0 -9 21.364 42.729 0.236 12.46 6 28.1 44.9
31 1 0 9 21.364 42.729 0.236 12.46 6 226.3 2903.3
32 1 1 1 21.367 42.733 0.236 12.45 12 35.7 144.8
33 1 1 2 21.643 43.286 0.239 12.1 12 13.2 19.2
34 1 1 3 22.097 44.195 0.244 11.55 12 52.8 293.4
35 1 1 4 22.721 45.443 0.251 10.84 12 8.1 6.5
36 1 0 -10 23.07 46.14 0.254 10.48 6 70.0 233.7
37 1 0 10 23.07 46.14 0.254 10.48 6 19.0 17.2
38 0 0 12 23.415 46.831 0.258 10.13 2 466.7 3346.1
39 1 1 5 23.505 47.009 0.259 10.04 12 182.5 3042.1
40 1 1 6 24.436 48.871 0.269 9.2 12 11.7 11.5
41 2 0 0 24.769 49.537 0.272 8.92 6 0.0 0.0
42 1 0 -11 24.848 49.696 0.273 8.85 6 75.1 227.3
43 1 0 11 24.848 49.696 0.273 8.85 6 74.7 224.4
44 2 0 -1 24.851 49.702 0.273 8.85 6 49.7 99.6
45 2 0 1 24.851 49.702 0.273 8.85 6 143.3 827.2
46 2 0 -2 25.097 50.195 0.275 8.65 6 11.2 4.9
47 2 0 2 25.097 50.195 0.275 8.65 6 4.0 0.6
48 0 0 13 25.5 51.0 0.279 8.35 2 27.6 9.7
49 1 1 7 25.503 51.006 0.279 8.34 12 87.6 582.2
50 2 0 -3 25.504 51.008 0.279 8.34 6 41.9 66.5
51 2 0 3 25.504 51.008 0.279 8.34 6 111.0 467.8
52 2 0 -4 26.065 52.131 0.285 7.94 6 493.6 8798.2
53 2 0 4 26.065 52.131 0.285 7.94 6 9.6 3.3
54 1 0 -12 26.694 53.388 0.292 7.52 6 10.1 3.5
55 1 0 12 26.694 53.388 0.292 7.52 6 26.7 24.5
56 1 1 8 26.696 53.392 0.292 7.52 12 19.1 24.9
57 2 0 -5 26.775 53.55 0.292 7.47 6 28.7 28.0
58 2 0 5 26.775 53.55 0.292 7.47 6 55.1 103.0
59 0 0 14 27.621 55.243 0.301 6.96 2 89.1 83.8
60 2 0 -6 27.625 55.25 0.301 6.96 6 38.4 46.8
61 2 0 6 27.625 55.25 0.301 6.96 6 27.1 23.2
62 1 1 9 28.005 56.01 0.305 6.74 12 67.9 283.1
63 1 0 -13 28.605 57.21 0.311 6.43 6 238.8 1667.9
64 1 0 13 28.605 57.21 0.311 6.43 6 87.0 221.4
65 2 0 -7 28.608 57.216 0.311 6.43 6 57.6 96.9
66 2 0 7 28.608 57.216 0.311 6.43 6 49.6 71.9
67 1 1 10 29.422 58.843 0.319 6.03 12 34.2 64.3
68 2 0 -8 29.715 59.431 0.322 5.9 6 10.9 3.2
69 2 0 8 29.715 59.431 0.322 5.9 6 454.4 5539.3
70 0 0 15 29.785 59.569 0.322 5.87 2 88.0 68.9
71 1 0 -14 30.581 61.162 0.33 5.53 6 22.3 12.6
72 1 0 14 30.581 61.162 0.33 5.53 6 32.5 26.6
73 1 1 11 30.94 61.88 0.334 5.39 12 58.0 164.9
74 2 0 -9 30.941 61.882 0.334 5.39 6 200.7 988.1
75 2 0 9 30.941 61.882 0.334 5.39 6 25.4 15.8
76 0 0 16 31.996 63.992 0.344 5.01 2 2.4 0.0
77 2 0 -10 32.278 64.557 0.347 4.91 6 16.7 6.3
78 2 0 10 32.278 64.557 0.347 4.91 6 61.2 83.6
79 1 1 12 32.555 65.11 0.349 4.82 12 414.5 7538.5
80 1 0 -15 32.623 65.245 0.35 4.8 6 67.5 99.7
81 1 0 15 32.623 65.245 0.35 4.8 6 66.0 95.3
82 2 1 0 33.657 67.315 0.36 4.49 12 0.0 0.0
83 2 0 -11 33.723 67.446 0.36 4.47 6 68.6 95.9
84 2 0 11 33.723 67.446 0.36 4.47 6 67.4 92.5
85 2 1 -1 33.726 67.451 0.36 4.47 12 129.4 681.6
86 2 1 1 33.726 67.451 0.36 4.47 12 45.0 82.2
87 2 1 -2 33.929 67.859 0.362 4.42 12 3.5 0.5
88 2 1 2 33.929 67.859 0.362 4.42 12 9.8 3.9
89 0 0 17 34.262 68.523 0.365 4.33 2 247.1 400.9
90 1 1 13 34.264 68.529 0.365 4.33 12 25.0 24.7
91 2 1 -3 34.268 68.535 0.365 4.33 12 100.9 400.8
92 2 1 3 34.268 68.535 0.365 4.33 12 37.8 56.3
93 1 0 -16 34.734 69.467 0.37 4.21 6 27.7 14.7
94 1 0 16 34.734 69.467 0.37 4.21 6 374.9 2691.4
95 2 1 -4 34.739 69.478 0.37 4.21 12 8.5 2.8
96 2 1 4 34.739 69.478 0.37 4.21 12 441.9 7478.2
97 2 0 -12 35.271 70.542 0.375 4.08 6 23.7 10.5
98 2 0 12 35.271 70.542 0.375 4.08 6 8.9 1.5
99 2 1 -5 35.34 70.681 0.375 4.06 12 49.8 91.8
100 2 1 5 35.34 70.681 0.375 4.06 12 26.1 25.2
101 1 1 14 36.066 72.132 0.382 3.91 12 79.5 224.8
102 2 1 -6 36.07 72.139 0.382 3.9 12 24.2 20.7
103 2 1 6 36.07 72.139 0.382 3.9 12 34.3 41.8
104 0 0 18 36.59 73.181 0.387 3.8 2 24.4 3.4
105 1 0 -17 36.919 73.838 0.39 3.74 6 99.8 169.3
106 1 0 17 36.919 73.838 0.39 3.74 6 26.8 12.2
107 2 0 -13 36.921 73.843 0.39 3.73 6 78.6 105.1
108 2 0 13 36.921 73.843 0.39 3.73 6 216.0 792.4
109 2 1 -7 36.924 73.848 0.39 3.73 12 45.0 68.7
110 2 1 7 36.924 73.848 0.39 3.73 12 52.3 92.9
111 2 1 -8 37.9 75.801 0.399 3.56 12 411.3 5479.1
112 2 1 8 37.9 75.801 0.399 3.56 12 9.8 3.1
113 1 1 15 37.962 75.924 0.399 3.55 12 79.8 205.7
114 2 0 -14 38.673 77.346 0.406 3.44 6 29.3 13.4
115 2 0 14 38.673 77.346 0.406 3.44 6 20.2 6.4
116 3 0 0 38.935 77.869 0.408 3.4 6 425.8 2803.2
117 0 0 19 38.992 77.983 0.408 3.39 2 70.9 25.8
118 2 1 -9 38.997 77.995 0.408 3.39 12 23.3 16.7
119 2 1 9 38.997 77.995 0.408 3.39 12 182.7 1029.6
120 3 0 -1 38.999 77.998 0.408 3.39 6 29.4 13.3
121 3 0 1 38.999 77.998 0.408 3.39 6 29.4 13.3
122 1 0 -18 39.185 78.37 0.41 3.36 6 20.4 6.3
123 1 0 18 39.185 78.37 0.41 3.36 6 91.8 129.1
124 3 0 -2 39.191 78.383 0.41 3.36 6 10.3 1.6
125 3 0 2 39.191 78.383 0.41 3.36 6 10.3 1.6
126 3 0 -3 39.512 79.024 0.413 3.32 6 43.4 28.5
127 3 0 3 39.512 79.024 0.413 3.32 6 43.4 28.5
128 1 1 16 39.954 79.909 0.417 3.26 12 2.1 0.1
129 3 0 -4 39.959 79.918 0.417 3.26 6 6.4 0.6
130 3 0 4 39.959 79.918 0.417 3.26 6 6.3 0.6
131 2 1 -10 40.213 80.425 0.419 3.23 12 55.4 90.3
132 2 1 10 40.213 80.425 0.419 3.23 12 15.2 6.8
133 2 0 -15 40.529 81.057 0.422 3.19 6 60.3 52.8
134 2 0 15 40.529 81.057 0.422 3.19 6 62.3 56.4
135 3 0 -5 40.533 81.065 0.422 3.19 6 149.5 324.5
136 3 0 5 40.533 81.065 0.422 3.19 6 149.5 324.5
137 3 0 -6 41.231 82.462 0.428 3.11 6 9.5 1.3
138 3 0 6 41.231 82.462 0.428 3.11 6 9.5 1.3
139 0 0 20 41.477 82.954 0.43 3.09 2 25.4 3.0
140 1 0 -19 41.541 83.083 0.43 3.08 6 66.6 62.2
141 1 0 19 41.541 83.083 0.43 3.08 6 92.7 120.4
142 2 1 -11 41.546 83.092 0.431 3.08 12 61.7 106.8
143 2 1 11 41.546 83.092 0.431 3.08 12 63.4 112.8
144 1 1 17 42.049 84.097 0.435 3.03 12 226.3 1413.3
145 3 0 -7 42.054 84.107 0.435 3.03 6 73.9 75.4
146 3 0 7 42.054 84.107 0.435 3.03 6 73.9 75.4
147 2 0 -16 42.491 84.983 0.438 2.99 6 343.5 1608.0
148 2 0 16 42.491 84.983 0.438 2.99 6 25.2 8.7
149 2 1 -12 42.998 85.996 0.443 2.95 12 8.1 1.8
150 2 1 12 42.998 85.996 0.443 2.95 12 21.6 12.6
151 3 0 -8 43.0 85.999 0.443 2.95 6 15.4 3.2
152 3 0 8 43.0 85.999 0.443 2.95 6 15.4 3.2
153 1 0 -20 44.0 88.0 0.451 2.88 6 310.4 1264.4
154 1 0 20 44.0 88.0 0.451 2.88 6 8.9 1.0
155 0 0 21 44.062 88.124 0.451 2.88 2 112.9 55.7
156 3 0 -9 44.069 88.139 0.451 2.88 6 56.6 41.9
157 3 0 9 44.069 88.139 0.451 2.88 6 56.6 41.9
158 1 1 18 44.253 88.506 0.453 2.87 12 22.4 13.1
159 2 0 -17 44.568 89.136 0.456 2.85 6 24.8 8.0
160 2 0 17 44.568 89.136 0.456 2.85 6 91.8 109.3
161 2 1 -13 44.571 89.141 0.456 2.85 12 198.9 1025.9
162 2 1 13 44.571 89.141 0.456 2.85 12 72.4 136.0
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 1 1.898 3.796 23.26 4769.0 10.3 10.5 5.5
2 0 0 3 5.702 11.403 7.75333 1151.6 2.5 2.5 5.6
3 0 0 5 9.531 19.062 4.652 4920.5 10.7 10.8 5.6
4 1 0 1 12.244 24.488 3.63204 5705.5 12.4 12.4 5.6
5 1 0 3 13.406 26.811 3.32243 3237.1 7.0 7.0 5.6
6 1 0 4 14.35 28.7 3.10789 46084.2 100.0 100.0 5.6
7 1 0 5 15.487 30.974 2.88477 569.8 1.2 1.2 5.6
8 1 0 7 18.206 36.413 2.46538 598.2 1.3 1.3 5.7
9 1 0 8 19.739 39.478 2.28069 18299.9 39.7 39.3 5.7
10 1 1 0 21.274 42.548 2.123 16288.1 35.3 34.9 5.7
11 1 1 1 21.367 42.733 2.11421 3173.6 6.9 6.8 5.7
12 0 0 12 23.415 46.831 1.93833 3346.1 7.3 7.1 5.7
13 1 1 5 23.505 47.009 1.93138 3042.1 6.6 6.5 5.7
14 2 0 1 24.851 49.702 1.83285 1378.5 3.0 2.9 5.7
15 2 0 3 25.504 51.008 1.78896 1126.2 2.4 2.4 5.8
16 2 0 4 26.065 52.131 1.75303 8801.6 19.1 18.6 5.8
17 1 0 13 28.605 57.21 1.60888 2058.1 4.5 4.3 5.8
18 2 0 8 29.715 59.431 1.55395 5542.5 12.0 11.6 5.8
19 2 0 9 30.941 61.882 1.49815 1168.8 2.5 2.4 5.8
20 1 1 12 32.555 65.11 1.43145 7538.5 16.4 15.7 5.9
21 2 1 1 33.726 67.451 1.38736 952.2 2.1 2.0 5.9
22 0 0 17 34.262 68.523 1.36824 882.7 1.9 1.8 5.9
23 2 1 4 34.739 69.478 1.35176 10187.1 22.1 21.0 5.9
24 2 0 13 36.921 73.843 1.28227 1240.6 2.7 2.5 6.0
25 2 1 8 37.9 75.801 1.25393 5482.2 11.9 11.2 6.0
26 3 0 0 38.935 77.869 1.22571 2803.2 6.1 5.7 6.0
27 2 1 9 38.997 77.995 1.22406 1098.8 2.4 2.2 6.0
28 3 0 5 40.533 81.065 1.18526 758.2 1.6 1.5 6.1
29 1 1 17 42.049 84.097 1.15008 1564.1 3.4 3.1 6.1
30 2 0 16 42.491 84.983 1.14035 1616.6 3.5 3.2 6.1
31 1 0 20 44.0 88.0 1.10886 1265.4 2.7 2.5 6.2
32 2 1 13 44.571 89.141 1.0976 1279.1 2.8 2.5 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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