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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KASHINITE
2, t-bowieite, syn
Ir(2)S(3)
Orthorhombic P bcn Z = 4
R =0.0174 NR =1092
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 = 8.4728 alpha = 90.0
b = 6.0156 beta = 90.0
c = 6.1537 gamma = 90.0
Unit cell volume (cub. angs.) = 313.65
Molar volume ( cub.cm/mol.) = 47.23
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3922 0.2493 0.0306 0.0 Ir = 1.00
2 0.3498 0.1092 0.3908 0.0 S = 1.00
3 0.0 0.0444 0.25 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3922 0.2493 0.0306
2 2 0.3498 0.1092 0.3908
3 3 0.0 0.0444 0.25
4 1 0.1078 0.2507 0.5306
5 2 0.1502 0.3908 0.8908
6 3 0.5 0.4556 0.75
7 1 0.1078 0.7493 0.0306
8 2 0.1502 0.6092 0.3908
9 3 0.5 0.5444 0.25
10 1 0.3922 0.7507 0.5306
11 2 0.3498 0.8908 0.8908
12 3 0.0 0.9556 0.75
13 1 0.8922 0.7493 0.4694
14 2 0.8498 0.6092 0.1092
15 1 0.6078 0.7507 0.9694
16 2 0.6502 0.8908 0.6092
17 1 0.6078 0.2493 0.4694
18 2 0.6502 0.1092 0.1092
19 1 0.8922 0.2507 0.9694
20 2 0.8498 0.3908 0.6092
X-ray density (g/cm cub.) = 10.17
MU (1/cm) = 1752.179 Mass attenuation coefficient (cm**2/g) = 172.208
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ir 2.964 6
2.3985 2
2.3808 2
2.314 3
2.4101 3
2.3497 2
2.3924 2
2 S 4.368 13
3.1122 3
3.8982 2
3.8982 2
3.2935 3
3.4506 2
3.4506 2
3.0374 3
3.73 3
3.3456 2
3.3456 2
3.811 3
3.1641 2
3.0793 2
3 S 4.368 12
3.1122 2
3.2935 2
3.73 2
3.0374 2
3.811 2
3.123 3
3.123 3
3.73 2
3.0374 2
3.811 2
3.1122 2
3.2935 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 9.035 18.07 0.102 78.17 4 1.3 0.6
2 2 0 0 10.476 20.952 0.118 57.59 2 134.7 2124.7
3 1 1 1 11.585 23.17 0.13 46.7 8 88.4 2967.5
4 0 0 2 14.498 28.996 0.163 29.09 2 435.1 11196.8
5 2 1 1 14.785 29.57 0.166 27.89 8 433.2 42561.7
6 0 2 0 14.838 29.677 0.166 27.68 2 438.0 10797.7
7 1 0 2 15.447 30.894 0.173 25.39 4 38.9 156.2
8 0 2 1 16.562 33.123 0.185 21.85 4 84.9 640.0
9 1 1 2 17.189 34.378 0.192 20.15 8 54.7 490.3
10 1 2 1 17.409 34.818 0.194 19.6 8 54.6 474.9
11 3 1 0 17.536 35.071 0.196 19.29 4 113.6 1012.0
12 2 0 2 18.024 36.047 0.201 18.17 4 43.7 140.9
13 2 2 0 18.305 36.61 0.204 17.56 4 69.2 341.6
14 3 1 1 19.042 38.085 0.212 16.09 8 86.4 977.9
15 2 1 2 19.564 39.128 0.217 15.16 8 62.8 485.6
16 2 2 1 19.761 39.522 0.219 14.83 8 6.4 5.0
17 0 2 2 20.985 41.971 0.232 12.97 4 457.9 11056.5
18 4 0 0 21.324 42.649 0.236 12.51 2 440.4 4931.8
19 1 2 2 21.684 43.368 0.24 12.05 8 119.9 1409.1
20 3 0 2 21.729 43.458 0.24 11.99 4 127.4 791.6
21 3 1 2 23.062 46.125 0.254 10.48 8 26.6 60.2
22 3 2 1 23.235 46.471 0.256 10.31 8 15.6 20.3
23 1 3 0 23.25 46.501 0.256 10.29 4 53.8 121.1
24 2 2 2 23.681 47.362 0.261 9.87 8 123.0 1214.3
25 4 1 1 23.913 47.825 0.263 9.66 8 204.4 3282.9
26 1 1 3 24.019 48.037 0.264 9.56 8 224.2 3910.3
27 1 3 1 24.464 48.928 0.269 9.17 8 68.5 350.3
28 2 1 3 25.876 51.753 0.283 8.07 8 373.1 9136.4
29 4 0 2 26.199 52.398 0.287 7.85 4 410.2 5369.1
30 2 3 1 26.299 52.597 0.288 7.78 8 458.8 13318.8
31 4 2 0 26.409 52.818 0.289 7.71 4 407.1 5193.3
32 3 2 2 26.754 53.508 0.292 7.48 8 147.0 1313.8
33 0 2 3 27.035 54.07 0.295 7.31 4 47.4 66.8
34 4 1 2 27.367 54.733 0.298 7.11 8 34.1 67.1
35 4 2 1 27.52 55.039 0.3 7.02 8 18.3 19.1
36 1 2 3 27.615 55.231 0.301 6.96 8 29.7 50.0
37 1 3 2 27.868 55.737 0.303 6.82 8 17.2 16.4
38 3 3 0 28.107 56.213 0.306 6.69 4 10.6 3.1
39 5 1 0 28.181 56.361 0.307 6.65 4 37.0 37.0
40 3 1 3 28.78 57.561 0.313 6.34 8 129.3 861.7
41 3 3 1 29.174 58.347 0.316 6.15 8 31.3 48.9
42 5 1 1 29.246 58.492 0.317 6.11 8 86.0 367.3
43 2 2 3 29.311 58.622 0.318 6.08 8 38.7 73.9
44 2 3 2 29.554 59.109 0.32 5.97 8 29.9 43.4
45 0 0 4 30.046 60.092 0.325 5.75 2 261.3 798.9
46 1 0 4 30.589 61.179 0.33 5.53 4 153.3 528.4
47 4 2 2 30.69 61.38 0.331 5.49 8 306.4 4190.0
48 0 4 0 30.81 61.619 0.332 5.44 2 351.9 1369.4
49 5 0 2 31.261 62.522 0.337 5.27 4 33.3 23.7
50 1 1 4 31.651 63.302 0.341 5.13 8 62.6 163.6
51 0 4 1 31.82 63.641 0.342 5.07 4 47.7 46.9
52 3 2 3 32.011 64.022 0.344 5.0 8 12.3 6.2
53 2 0 4 32.187 64.374 0.346 4.94 4 116.2 271.2
54 3 3 2 32.242 64.484 0.346 4.92 8 31.7 40.2
55 5 1 2 32.31 64.621 0.347 4.9 8 32.3 41.5
56 1 4 1 32.347 64.693 0.347 4.89 8 21.0 17.5
57 5 2 1 32.449 64.897 0.348 4.86 8 52.3 108.0
58 4 1 3 32.561 65.121 0.349 4.82 8 125.8 620.7
59 2 4 0 32.922 65.845 0.353 4.71 4 119.2 271.9
60 4 3 1 32.927 65.854 0.353 4.71 8 132.8 675.2
61 1 3 3 33.013 66.027 0.354 4.68 8 108.5 448.4
62 6 0 0 33.057 66.114 0.354 4.67 2 144.8 199.0
63 2 1 4 33.22 66.441 0.356 4.62 8 18.6 13.0
64 2 4 1 33.899 67.798 0.362 4.43 8 25.4 23.2
65 0 2 4 34.221 68.442 0.365 4.34 4 260.2 1194.6
66 2 3 3 34.55 69.101 0.368 4.26 8 287.2 2854.4
67 1 2 4 34.728 69.457 0.37 4.21 8 171.0 1001.6
68 0 4 2 34.757 69.514 0.37 4.2 4 327.3 1831.5
69 3 0 4 34.761 69.522 0.37 4.2 4 230.3 906.0
70 6 1 1 35.037 70.075 0.373 4.14 8 279.0 2617.7
71 1 4 2 35.261 70.521 0.375 4.08 8 138.9 640.7
72 5 2 2 35.358 70.717 0.376 4.06 8 47.6 74.9
73 4 2 3 35.598 71.197 0.378 4.01 8 66.5 143.9
74 3 1 4 35.758 71.515 0.379 3.97 8 12.9 5.4
75 4 3 2 35.818 71.636 0.38 3.96 8 19.0 11.6
76 2 2 4 36.231 72.463 0.384 3.87 8 25.7 20.9
77 3 4 1 36.414 72.829 0.385 3.83 8 11.6 4.2
78 5 3 0 36.522 73.045 0.386 3.81 4 18.0 5.0
79 2 4 2 36.755 73.509 0.388 3.77 8 63.4 123.2
80 6 0 2 36.883 73.765 0.39 3.74 4 231.3 814.0
81 3 3 3 37.047 74.093 0.391 3.71 8 65.6 130.0
82 6 2 0 37.056 74.112 0.391 3.71 4 263.5 1047.1
83 5 1 3 37.111 74.221 0.392 3.7 8 187.3 1055.8
84 5 3 1 37.456 74.913 0.395 3.64 8 44.3 58.1
85 6 1 2 37.856 75.713 0.398 3.57 8 28.6 23.7
86 6 2 1 37.985 75.971 0.4 3.55 8 50.3 72.9
87 4 0 4 38.23 76.46 0.402 3.51 4 157.9 355.6
88 3 2 4 38.684 77.369 0.406 3.44 8 228.8 1463.2
89 4 4 0 38.914 77.828 0.408 3.4 4 267.8 992.3
90 4 1 4 39.192 78.385 0.41 3.36 8 11.9 3.9
91 3 4 2 39.196 78.392 0.41 3.36 8 139.8 534.2
92 0 4 3 39.427 78.855 0.412 3.33 4 10.3 1.4
93 1 3 4 39.612 79.225 0.414 3.3 8 7.8 1.6
94 4 4 1 39.829 79.659 0.416 3.28 8 17.3 8.0
95 1 4 3 39.909 79.818 0.416 3.27 8 6.3 1.1
96 5 2 3 40.003 80.006 0.417 3.25 8 30.2 24.1
97 1 1 5 40.186 80.372 0.419 3.23 8 213.5 1198.5
98 5 3 2 40.214 80.429 0.419 3.23 8 25.5 17.1
99 1 5 0 40.29 80.58 0.42 3.22 4 35.9 16.9
100 4 3 3 40.444 80.888 0.421 3.2 8 141.3 519.9
101 7 1 0 40.477 80.953 0.421 3.2 4 16.3 3.4
102 6 2 2 40.733 81.465 0.424 3.17 8 174.5 784.3
103 2 3 4 41.052 82.105 0.426 3.13 8 8.0 1.6
104 1 5 1 41.198 82.395 0.428 3.12 8 14.7 5.5
105 2 4 3 41.347 82.693 0.429 3.1 8 36.0 32.8
106 7 1 1 41.384 82.767 0.429 3.1 8 17.4 7.6
107 2 1 5 41.621 83.242 0.431 3.07 8 234.0 1368.9
108 4 2 4 42.045 84.09 0.435 3.03 8 265.3 1737.1
109 6 1 3 42.415 84.831 0.438 3.0 8 244.7 1461.2
110 4 4 2 42.547 85.095 0.439 2.99 8 298.7 2169.2
111 0 2 5 42.55 85.1 0.439 2.99 4 1.5 0.0
112 5 0 4 42.552 85.103 0.439 2.99 4 34.6 14.6
113 2 5 1 42.627 85.253 0.44 2.98 8 347.9 2936.0
114 6 3 1 42.75 85.5 0.441 2.97 8 297.7 2143.8
115 1 2 5 43.025 86.05 0.443 2.95 8 48.7 57.0
116 7 0 2 43.146 86.291 0.444 2.94 4 149.7 268.2
117 3 3 4 43.432 86.863 0.446 2.92 8 45.2 48.6
118 5 1 4 43.493 86.987 0.447 2.92 8 31.3 23.2
119 3 4 3 43.724 87.448 0.449 2.9 8 0.9 0.0
120 1 5 2 43.902 87.803 0.45 2.89 8 3.7 0.3
121 3 1 5 43.997 87.993 0.451 2.88 8 123.4 357.3
122 7 1 2 44.086 88.173 0.452 2.88 8 38.9 35.4
123 3 5 0 44.099 88.199 0.452 2.88 4 48.1 27.1
124 5 4 1 44.119 88.238 0.452 2.88 8 19.9 9.3
125 7 2 1 44.211 88.423 0.453 2.87 8 17.7 7.4
126 2 2 5 44.447 88.895 0.455 2.86 8 22.3 11.5
127 5 3 3 44.725 89.45 0.457 2.84 8 203.9 961.0
128 3 5 1 44.997 89.994 0.459 2.83 8 48.7 54.5
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 10.476 20.952 4.2364 2124.7 5.0 5.0 5.6
2 1 1 1 11.585 23.17 3.83564 2967.5 7.0 7.0 5.6
3 0 0 2 14.498 28.996 3.07685 11196.8 26.3 26.3 5.6
4 2 1 1 14.785 29.57 3.0184 42561.7 100.0 100.0 5.6
5 0 2 0 14.838 29.677 3.00781 10797.7 25.4 25.4 5.6
6 0 2 1 16.562 33.123 2.70229 640.0 1.5 1.5 5.6
7 1 1 2 17.189 34.378 2.60649 490.3 1.2 1.1 5.7
8 1 2 1 17.409 34.818 2.57452 474.9 1.1 1.1 5.7
9 3 1 0 17.536 35.071 2.55653 1012.0 2.4 2.4 5.7
10 3 1 1 19.042 38.085 2.3609 977.9 2.3 2.3 5.7
11 2 1 2 19.564 39.128 2.30032 485.6 1.1 1.1 5.7
12 0 2 2 20.985 41.971 2.15084 11056.5 26.0 25.7 5.7
13 4 0 0 21.324 42.649 2.1182 4931.8 11.6 11.4 5.7
14 1 2 2 21.684 43.368 2.08472 1409.1 3.3 3.3 5.7
15 3 0 2 21.729 43.458 2.08063 791.6 1.9 1.8 5.7
16 2 2 2 23.681 47.362 1.91782 1214.3 2.9 2.8 5.7
17 4 1 1 23.913 47.825 1.90031 3282.9 7.7 7.6 5.7
18 1 1 3 24.019 48.037 1.89242 3910.3 9.2 9.0 5.7
19 2 1 3 25.876 51.753 1.76495 9136.4 21.5 21.0 5.8
20 4 0 2 26.199 52.398 1.74473 5369.1 12.6 12.3 5.8
21 2 3 1 26.299 52.597 1.73859 13318.8 31.3 30.6 5.8
22 4 2 0 26.409 52.818 1.73185 5193.3 12.2 11.9 5.8
23 3 2 2 26.754 53.508 1.71113 1313.8 3.1 3.0 5.8
24 3 1 3 28.78 57.561 1.59991 861.7 2.0 2.0 5.8
25 0 0 4 30.046 60.092 1.53843 798.9 1.9 1.8 5.8
26 1 0 4 30.589 61.179 1.51368 528.4 1.2 1.2 5.8
27 4 2 2 30.69 61.38 1.5092 4190.0 9.8 9.5 5.8
28 0 4 0 30.81 61.619 1.50391 1369.4 3.2 3.1 5.8
29 4 1 3 32.561 65.121 1.43123 620.7 1.5 1.4 5.9
30 4 3 1 32.927 65.854 1.41707 947.1 2.2 2.1 5.9
31 1 3 3 33.013 66.027 1.41379 448.4 1.1 1.0 5.9
32 0 2 4 34.221 68.442 1.36966 1194.6 2.8 2.7 5.9
33 2 3 3 34.55 69.101 1.3582 2854.4 6.7 6.4 5.9
34 0 4 2 34.757 69.514 1.35114 3739.0 8.8 8.4 5.9
35 6 1 1 35.037 70.075 1.34169 2617.7 6.2 5.8 5.9
36 1 4 2 35.261 70.521 1.33429 640.7 1.5 1.4 5.9
37 6 0 2 36.883 73.765 1.28342 814.0 1.9 1.8 6.0
38 6 2 0 37.056 74.112 1.27827 1177.1 2.8 2.6 6.0
39 5 1 3 37.111 74.221 1.27666 1055.8 2.5 2.3 6.0
40 3 2 4 38.684 77.369 1.23239 1463.2 3.4 3.2 6.0
41 4 4 0 38.914 77.828 1.22626 992.3 2.3 2.2 6.0
42 3 4 2 39.196 78.392 1.21884 538.1 1.3 1.2 6.0
43 1 1 5 40.186 80.372 1.19374 1215.5 2.9 2.7 6.0
44 4 3 3 40.444 80.888 1.18741 519.9 1.2 1.1 6.1
45 6 2 2 40.733 81.465 1.18045 784.3 1.8 1.7 6.1
46 2 1 5 41.621 83.242 1.15971 1368.9 3.2 3.0 6.1
47 4 2 4 42.045 84.09 1.15016 1737.1 4.1 3.8 6.1
48 6 1 3 42.415 84.831 1.142 1461.2 3.4 3.2 6.1
49 4 4 2 42.547 85.095 1.13913 2183.8 5.1 4.7 6.1
50 2 5 1 42.627 85.253 1.13742 2936.0 6.9 6.3 6.1
51 6 3 1 42.75 85.5 1.13476 2143.8 5.0 4.6 6.1
52 5 3 3 44.725 89.45 1.0946 961.0 2.3 2.1 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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