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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BOWIEITE
4, t-bowieite, syn
Rh(2)S(3)
Orthorhombic P bcn Z = 4
R =0.0176 NR =1025
14 .4 .23
Ref.Str.:
Yoshiasa A., Kitahara G., Tokuda M., Ishimaru S.,
Ono Shin-ichiro, Terai K., Nakatsuka A., Sugiyama K. (2022)
* Acta Cryst., C78, doi:10.1107/S2053229622009603
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.4672 alpha = 90.0
b = 5.9854 beta = 90.0
c = 6.1391 gamma = 90.0
Unit cell volume (cub. angs.) = 311.13
Molar volume ( cub.cm/mol.) = 46.85
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1064 0.2513 0.0335 0.0 Rh = 1.00
2 0.1517 0.391 0.3931 0.0 S = 1.00
3 0.0 0.9521 0.25 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1064 0.2513 0.0335
2 2 0.1517 0.391 0.3931
3 3 0.0 0.9521 0.25
4 1 0.3936 0.2487 0.5335
5 2 0.3483 0.109 0.8931
6 3 0.5 0.5479 0.75
7 1 0.3936 0.7513 0.0335
8 2 0.3483 0.891 0.3931
9 3 0.5 0.4521 0.25
10 1 0.1064 0.7487 0.5335
11 2 0.1517 0.609 0.8931
12 3 0.0 0.0479 0.75
13 1 0.6064 0.7513 0.4665
14 2 0.6517 0.891 0.1069
15 1 0.8936 0.7487 0.9665
16 2 0.8483 0.609 0.6069
17 1 0.8936 0.2513 0.4665
18 2 0.8483 0.391 0.1069
19 1 0.6064 0.2487 0.9665
20 2 0.6517 0.109 0.6069
X-ray density (g/cm cub.) = 6.45
MU (1/cm) = 1035.012 Mass attenuation coefficient (cm**2/g) = 160.591
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Rh 3.084 6
2.3916 2
2.4052 3
2.38 2
2.3396 2
2.3071 3
2.3826 2
2 S 4.368 13
3.7016 3
3.0528 3
3.8786 2
3.8786 2
3.7924 3
3.4248 2
3.4248 2
3.0992 3
3.3355 2
3.3355 2
3.2662 3
3.1659 2
3.1116 2
3 S 4.368 12
3.0528 2
3.7016 2
3.7924 2
3.0992 2
3.2662 2
3.1226 3
3.1226 3
3.0992 2
3.2662 2
3.0528 2
3.7016 2
3.7924 2
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 9.068 18.135 0.102 77.59 4 1.2 0.5
2 2 0 0 10.483 20.966 0.118 57.51 2 94.7 1066.1
3 1 1 1 11.622 23.243 0.131 46.4 8 61.2 1436.0
4 0 0 2 14.533 29.067 0.163 28.94 2 251.7 3786.6
5 2 1 1 14.818 29.636 0.166 27.76 8 243.1 13556.5
6 0 2 0 14.915 29.83 0.167 27.38 2 243.2 3344.9
7 1 0 2 15.481 30.963 0.173 25.27 4 1.4 0.2
8 0 2 1 16.639 33.278 0.186 21.63 4 85.6 654.7
9 1 1 2 17.237 34.474 0.192 20.03 8 55.7 513.1
10 1 2 1 17.484 34.969 0.195 19.41 8 55.1 486.6
11 3 1 0 17.562 35.124 0.196 19.23 4 114.0 1032.2
12 2 0 2 18.057 36.114 0.201 18.09 4 8.4 5.3
13 2 2 0 18.373 36.746 0.205 17.42 4 34.9 87.6
14 3 1 1 19.074 38.148 0.212 16.04 8 71.8 682.5
15 2 1 2 19.61 39.22 0.218 15.08 8 61.8 475.7
16 2 2 1 19.832 39.663 0.22 14.71 8 7.4 6.7
17 0 2 2 21.068 42.136 0.233 12.85 4 280.7 4185.3
18 4 0 0 21.339 42.678 0.236 12.49 2 266.8 1837.4
19 3 0 2 21.762 43.524 0.241 11.95 4 77.2 294.3
20 1 2 2 21.765 43.531 0.241 11.95 8 81.6 657.2
21 3 1 2 23.107 46.214 0.255 10.44 8 24.4 51.5
22 3 2 1 23.301 46.603 0.257 10.24 8 13.5 15.5
23 1 3 0 23.369 46.738 0.257 10.18 4 52.0 113.7
24 2 2 2 23.759 47.519 0.262 9.8 8 89.5 648.7
25 4 1 1 23.945 47.89 0.263 9.63 8 139.3 1543.7
26 1 1 3 24.084 48.168 0.265 9.5 8 158.4 1969.6
27 1 3 1 24.584 49.168 0.27 9.07 8 47.9 172.2
28 2 1 3 25.941 51.881 0.284 8.03 8 217.5 3138.8
29 4 0 2 26.233 52.466 0.287 7.82 4 256.0 2118.9
30 2 3 1 26.415 52.83 0.289 7.7 8 287.5 5262.4
31 4 2 0 26.469 52.938 0.289 7.67 4 242.2 1858.7
32 3 2 2 26.829 53.659 0.293 7.43 8 95.9 565.3
33 0 2 3 27.129 54.259 0.296 7.25 4 47.9 68.6
34 4 1 2 27.412 54.823 0.299 7.08 8 35.6 74.2
35 4 2 1 27.583 55.167 0.301 6.98 8 15.4 13.7
36 1 2 3 27.709 55.419 0.302 6.91 8 27.7 43.9
37 1 3 2 27.993 55.987 0.305 6.75 8 14.3 11.4
38 5 1 0 28.211 56.422 0.307 6.63 4 34.4 32.5
39 3 3 0 28.216 56.433 0.307 6.63 4 12.7 4.4
40 3 1 3 28.844 57.688 0.313 6.31 8 89.1 413.8
41 5 1 1 29.28 58.561 0.317 6.1 8 58.1 170.1
42 3 3 1 29.286 58.572 0.318 6.09 8 46.4 108.2
43 2 2 3 29.404 58.807 0.319 6.04 8 41.3 85.2
44 2 3 2 29.677 59.354 0.321 5.92 8 28.8 40.6
45 0 0 4 30.125 60.25 0.326 5.72 2 128.2 194.3
46 1 0 4 30.668 61.336 0.331 5.5 4 82.3 153.7
47 4 2 2 30.764 61.528 0.332 5.46 8 158.0 1126.2
48 0 4 0 30.982 61.965 0.334 5.37 2 179.5 357.7
49 5 0 2 31.298 62.596 0.337 5.26 4 50.2 54.8
50 1 1 4 31.739 63.478 0.341 5.1 8 61.2 157.7
51 0 4 1 31.995 63.99 0.344 5.01 4 48.4 48.5
52 3 2 3 32.102 64.204 0.345 4.97 8 11.0 5.0
53 2 0 4 32.266 64.531 0.347 4.92 4 91.0 168.2
54 5 1 2 32.357 64.714 0.347 4.89 8 32.4 42.5
55 3 3 2 32.362 64.724 0.347 4.89 8 30.9 38.6
56 5 2 1 32.513 65.025 0.349 4.84 8 52.8 111.5
57 1 4 1 32.52 65.041 0.349 4.83 8 21.9 19.2
58 4 1 3 32.625 65.249 0.35 4.8 8 70.8 198.7
59 4 3 1 33.037 66.073 0.354 4.67 8 69.5 186.5
60 6 0 0 33.082 66.163 0.354 4.66 2 52.1 26.1
61 2 4 0 33.092 66.184 0.354 4.66 4 85.6 141.2
62 1 3 3 33.15 66.299 0.355 4.64 8 44.9 77.2
63 2 1 4 33.308 66.616 0.356 4.59 8 20.9 16.5
64 2 4 1 34.071 68.141 0.364 4.38 8 26.2 24.8
65 0 2 4 34.335 68.671 0.366 4.31 4 131.7 308.9
66 2 3 3 34.686 69.372 0.369 4.22 8 148.6 770.3
67 3 0 4 34.84 69.68 0.371 4.18 4 140.3 340.4
68 1 2 4 34.843 69.685 0.371 4.18 8 106.4 391.5
69 0 4 2 34.938 69.875 0.372 4.16 4 174.1 521.0
70 6 1 1 35.076 70.152 0.373 4.13 8 145.8 724.9
71 5 2 2 35.434 70.867 0.376 4.04 8 30.9 31.9
72 1 4 2 35.441 70.882 0.376 4.04 8 104.5 364.8
73 4 2 3 35.69 71.379 0.379 3.99 8 67.6 150.5
74 3 1 4 35.846 71.692 0.38 3.95 8 12.3 5.0
75 4 3 2 35.937 71.874 0.381 3.93 8 19.9 12.9
76 2 2 4 36.346 72.691 0.385 3.85 8 1.8 0.1
77 3 4 1 36.584 73.168 0.387 3.8 8 11.9 4.5
78 5 3 0 36.628 73.257 0.387 3.79 4 17.1 4.6
79 6 0 2 36.924 73.848 0.39 3.73 4 146.6 331.4
80 2 4 2 36.934 73.867 0.39 3.73 8 37.8 44.0
81 6 2 0 37.119 74.238 0.392 3.7 4 176.1 473.9
82 5 1 3 37.177 74.353 0.392 3.69 8 111.4 378.2
83 3 3 3 37.182 74.363 0.392 3.69 8 28.1 24.1
84 5 3 1 37.566 75.132 0.396 3.62 8 19.4 11.2
85 6 1 2 37.907 75.814 0.399 3.56 8 26.1 20.0
86 6 2 1 38.052 76.105 0.4 3.54 8 51.9 78.8
87 4 0 4 38.31 76.621 0.402 3.49 4 46.2 30.8
88 3 2 4 38.799 77.599 0.407 3.42 8 142.8 575.9
89 4 4 0 39.08 78.16 0.409 3.38 4 127.2 225.7
90 4 1 4 39.282 78.564 0.411 3.35 8 14.3 5.6
91 3 4 2 39.375 78.749 0.412 3.34 8 93.0 238.4
92 0 4 3 39.622 79.243 0.414 3.3 4 11.3 1.8
93 1 3 4 39.77 79.54 0.415 3.28 8 7.0 1.3
94 4 4 1 39.999 79.997 0.417 3.25 8 19.0 9.7
95 5 2 3 40.096 80.193 0.418 3.24 8 27.6 20.5
96 1 4 3 40.104 80.207 0.418 3.24 8 5.5 0.8
97 1 1 5 40.304 80.609 0.42 3.22 8 125.1 416.3
98 5 3 2 40.334 80.669 0.42 3.21 8 24.1 15.4
99 7 1 0 40.517 81.035 0.422 3.19 4 15.3 3.1
100 1 5 0 40.532 81.063 0.422 3.19 4 31.3 12.9
101 4 3 3 40.58 81.16 0.422 3.18 8 89.5 211.1
102 6 2 2 40.811 81.623 0.424 3.16 8 96.2 241.4
103 2 3 4 41.21 82.421 0.428 3.12 8 8.7 1.9
104 7 1 1 41.428 82.857 0.43 3.09 8 12.4 3.9
105 1 5 1 41.443 82.885 0.43 3.09 8 5.0 0.6
106 2 4 3 41.542 83.083 0.43 3.08 8 37.9 36.6
107 2 1 5 41.741 83.482 0.432 3.06 8 134.4 457.5
108 4 2 4 42.162 84.324 0.436 3.02 8 154.4 595.9
109 6 1 3 42.486 84.973 0.438 3.0 8 132.7 435.7
110 5 0 4 42.636 85.272 0.44 2.98 4 2.2 0.1
111 0 2 5 42.696 85.391 0.44 2.98 4 7.3 0.7
112 4 4 2 42.728 85.455 0.44 2.98 8 163.7 658.6
113 6 3 1 42.863 85.726 0.442 2.96 8 172.2 726.3
114 2 5 1 42.872 85.745 0.442 2.96 8 202.4 1003.4
115 1 2 5 43.171 86.342 0.444 2.94 8 49.8 60.3
116 7 0 2 43.194 86.387 0.444 2.94 4 104.0 131.5
117 5 1 4 43.587 87.174 0.448 2.91 8 33.1 26.4
118 3 3 4 43.592 87.183 0.448 2.91 8 43.0 44.5
119 3 4 3 43.921 87.841 0.45 2.89 8 1.8 0.1
120 3 1 5 44.119 88.237 0.452 2.88 8 72.9 126.5
121 7 1 2 44.144 88.287 0.452 2.88 8 39.6 37.3
122 1 5 2 44.158 88.315 0.452 2.87 8 0.1 0.0
123 7 2 1 44.284 88.569 0.453 2.87 8 21.1 10.5
124 5 4 1 44.291 88.583 0.453 2.87 8 20.2 9.7
125 3 5 0 44.343 88.686 0.454 2.86 4 51.7 31.6
126 2 2 5 44.595 89.19 0.456 2.85 8 22.4 11.9
127 5 3 3 44.865 89.73 0.458 2.84 8 139.5 455.9
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 2 0 0 10.483 20.966 4.2336 1066.1 7.9 7.9 5.6
2 1 1 1 11.622 23.243 3.82373 1436.0 10.6 10.6 5.6
3 0 0 2 14.533 29.067 3.06955 3786.6 27.9 27.9 5.6
4 2 1 1 14.818 29.636 3.01183 13556.5 100.0 100.0 5.6
5 0 2 0 14.915 29.83 2.99269 3344.9 24.7 24.7 5.6
6 0 2 1 16.639 33.278 2.69008 654.7 4.8 4.8 5.6
7 1 1 2 17.237 34.474 2.59942 513.1 3.8 3.8 5.7
8 1 2 1 17.484 34.969 2.5638 486.6 3.6 3.6 5.7
9 3 1 0 17.562 35.124 2.55281 1032.2 7.6 7.6 5.7
10 3 1 1 19.074 38.148 2.35714 682.5 5.0 5.0 5.7
11 2 1 2 19.61 39.22 2.29513 475.7 3.5 3.5 5.7
12 0 2 2 21.068 42.136 2.14281 4185.3 30.9 30.5 5.7
13 4 0 0 21.339 42.678 2.1168 1837.4 13.6 13.4 5.7
14 1 2 2 21.765 43.531 2.07732 951.5 7.0 6.9 5.7
15 2 2 2 23.759 47.519 1.91186 648.7 4.8 4.7 5.7
16 4 1 1 23.945 47.89 1.89791 1543.7 11.4 11.2 5.7
17 1 1 3 24.084 48.168 1.88759 1969.6 14.5 14.3 5.7
18 1 3 1 24.584 49.168 1.85152 172.2 1.3 1.2 5.7
19 2 1 3 25.941 51.881 1.76089 3138.8 23.2 22.6 5.8
20 4 0 2 26.233 52.466 1.74261 2118.9 15.6 15.3 5.8
21 2 3 1 26.415 52.83 1.73149 5262.4 38.8 37.9 5.8
22 4 2 0 26.469 52.938 1.72818 1858.7 13.7 13.4 5.8
23 3 2 2 26.829 53.659 1.70667 565.3 4.2 4.1 5.8
24 3 1 3 28.844 57.688 1.59669 413.8 3.1 3.0 5.8
25 5 1 1 29.28 58.561 1.57494 278.3 2.1 2.0 5.8
26 0 0 4 30.125 60.25 1.53478 194.3 1.4 1.4 5.8
27 1 0 4 30.668 61.336 1.51017 153.7 1.1 1.1 5.8
28 4 2 2 30.764 61.528 1.50591 1126.2 8.3 8.0 5.8
29 0 4 0 30.982 61.965 1.49634 357.7 2.6 2.5 5.8
30 1 1 4 31.739 63.478 1.46428 157.7 1.2 1.1 5.9
31 2 0 4 32.266 64.531 1.44289 168.2 1.2 1.2 5.9
32 4 1 3 32.625 65.249 1.42874 198.7 1.5 1.4 5.9
33 4 3 1 33.037 66.073 1.4129 186.5 1.4 1.3 5.9
34 2 4 0 33.092 66.184 1.41081 167.3 1.2 1.2 5.9
35 0 2 4 34.335 68.671 1.36566 308.9 2.3 2.2 5.9
36 2 3 3 34.686 69.372 1.35356 770.3 5.7 5.4 5.9
37 1 2 4 34.843 69.685 1.34823 731.8 5.4 5.1 5.9
38 0 4 2 34.938 69.875 1.34504 521.0 3.8 3.7 5.9
39 6 1 1 35.076 70.152 1.3404 724.9 5.3 5.1 5.9
40 1 4 2 35.441 70.882 1.32838 396.7 2.9 2.8 5.9
41 4 2 3 35.69 71.379 1.32034 150.5 1.1 1.1 5.9
42 6 0 2 36.924 73.848 1.28219 375.5 2.8 2.6 6.0
43 6 2 0 37.119 74.238 1.27641 473.9 3.5 3.3 6.0
44 5 1 3 37.177 74.353 1.27472 402.2 3.0 2.8 6.0
45 3 2 4 38.799 77.599 1.22931 575.9 4.2 4.0 6.0
46 4 4 0 39.08 78.16 1.22188 225.7 1.7 1.6 6.0
47 3 4 2 39.375 78.749 1.21421 238.4 1.8 1.6 6.0
48 1 1 5 40.304 80.609 1.19082 431.7 3.2 3.0 6.1
49 4 3 3 40.58 81.16 1.18412 211.1 1.6 1.4 6.1
50 6 2 2 40.811 81.623 1.17857 241.4 1.8 1.7 6.1
51 2 1 5 41.741 83.482 1.15699 457.5 3.4 3.1 6.1
52 4 2 4 42.162 84.324 1.14756 595.9 4.4 4.1 6.1
53 6 1 3 42.486 84.973 1.14046 435.7 3.2 3.0 6.1
54 4 4 2 42.728 85.455 1.13525 658.6 4.9 4.5 6.1
55 2 5 1 42.872 85.745 1.13215 1729.7 12.8 11.7 6.1
56 7 0 2 43.194 86.387 1.12537 191.8 1.4 1.3 6.1
57 3 1 5 44.119 88.237 1.10649 163.8 1.2 1.1 6.2
58 5 3 3 44.865 89.73 1.09192 455.9 3.4 3.1 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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