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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KIEFTITE
1
CoSb(3)
Cubic I m3 Z = 8
R =0.045 NR =915
11 .9 .1997
Ref.Str.:
Doble R.T.M., Lustenhouwer W.J., Zakrzewski M.A. (1994)
* Canad. Mineral., 32, 179-183
Reserv:
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.041 alpha = 90.0
b = 9.041 beta = 90.0
c = 9.041 gamma = 90.0
Unit cell volume (cub. angs.) = 739.01
Molar volume ( cub.cm/mol.) = 55.64
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.25 0.25 0.03 Co = 1.00
2 0.0 0.3352 0.1575 0.03 Sb = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.25 0.25
2 2 0.0 0.3352 0.1575
3 1 0.75 0.25 0.75
4 2 0.0 0.3352 0.8425
5 1 0.25 0.25 0.75
6 2 0.5 0.1648 0.6575
7 1 0.75 0.25 0.25
8 2 0.5 0.1648 0.3425
9 1 0.25 0.75 0.75
10 2 0.5 0.8352 0.6575
11 1 0.75 0.75 0.25
12 2 0.5 0.8352 0.3425
13 1 0.25 0.75 0.25
14 2 0.0 0.6648 0.1575
15 1 0.75 0.75 0.75
16 2 0.0 0.6648 0.8425
17 2 0.3352 0.1575 0.0
18 2 0.1575 0.0 0.3352
19 2 0.3352 0.8425 0.0
20 2 0.8425 0.0 0.3352
21 2 0.1648 0.6575 0.5
22 2 0.6575 0.5 0.1648
23 2 0.1648 0.3425 0.5
24 2 0.3425 0.5 0.1648
25 2 0.8352 0.6575 0.5
26 2 0.6575 0.5 0.8352
27 2 0.8352 0.3425 0.5
28 2 0.3425 0.5 0.8352
29 2 0.6648 0.1575 0.0
30 2 0.1575 0.0 0.6648
31 2 0.6648 0.8425 0.0
32 2 0.8425 0.0 0.6648
X-ray density (g/cm cub.) = 7.62
MU (1/cm) = 2631.055 Mass attenuation coefficient (cm**2/g) = 345.166
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Co 3.432 6
2.5301 2
2.5301 2
2.5301 2
2.5301 2
2.5301 2
2.5301 2
2 Sb 4.992 15
2.8479 2
2.9799 2
4.122 2
3.7139 2
3.7139 2
3.7139 2
4.5055 2
3.437 2
3.437 2
3.437 2
4.5055 2
4.5055 2
3.437 2
4.5055 2
3.7139 2
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 1 0 8.043 16.086 0.078 99.22 12 93.6 1911.2
2 2 0 0 11.412 22.825 0.111 48.19 6 148.9 1173.6
3 1 1 2 14.025 28.049 0.135 31.22 24 122.6 2061.4
4 2 2 0 16.25 32.5 0.156 22.76 12 58.3 170.3
5 1 3 0 18.231 36.463 0.175 17.71 12 696.4 18877.5
6 3 1 0 18.231 36.463 0.175 17.71 12 321.4 4021.0
7 2 2 2 20.042 40.085 0.192 14.37 8 18.4 7.1
8 1 2 3 21.726 43.453 0.207 12.0 24 396.4 8284.5
9 3 2 1 21.726 43.453 0.207 12.0 24 51.1 137.5
10 4 0 0 23.312 46.624 0.221 10.23 6 91.3 93.8
11 1 1 4 24.818 49.636 0.235 8.88 24 70.7 195.2
12 3 3 0 24.818 49.636 0.235 8.88 12 301.9 1777.1
13 2 4 0 26.26 52.52 0.247 7.81 12 341.4 1999.0
14 4 2 0 26.26 52.52 0.247 7.81 12 445.5 3403.1
15 3 3 2 27.648 55.296 0.259 6.94 24 272.8 2270.2
16 2 2 4 28.991 57.982 0.271 6.23 24 365.4 3658.9
17 1 3 4 30.296 60.592 0.282 5.65 24 138.8 478.5
18 1 5 0 30.296 60.592 0.282 5.65 12 5.4 0.4
19 4 3 1 30.296 60.592 0.282 5.65 24 415.3 4280.5
20 5 1 0 30.296 60.592 0.282 5.65 12 151.8 286.2
21 1 2 5 32.812 65.624 0.303 4.74 24 43.8 40.0
22 5 2 1 32.812 65.624 0.303 4.74 24 57.6 69.0
23 4 4 0 34.032 68.064 0.313 4.39 12 99.4 95.3
24 3 3 4 35.231 70.463 0.322 4.09 24 311.3 1741.4
25 3 5 0 35.231 70.463 0.322 4.09 12 328.7 970.9
26 5 3 0 35.231 70.463 0.322 4.09 12 458.6 1889.9
27 4 4 2 36.413 72.826 0.332 3.83 24 113.3 216.4
28 6 0 0 36.413 72.826 0.332 3.83 6 660.7 1838.6
29 1 1 6 37.58 75.16 0.341 3.62 24 56.6 50.9
30 2 3 5 37.58 75.16 0.341 3.62 24 235.6 882.1
31 5 3 2 37.58 75.16 0.341 3.62 24 17.9 5.1
32 2 6 0 38.734 77.469 0.35 3.43 12 168.0 212.6
33 6 2 0 38.734 77.469 0.35 3.43 12 145.9 160.3
34 1 4 5 39.879 79.757 0.358 3.27 24 6.0 0.5
35 5 4 1 39.879 79.757 0.358 3.27 24 28.2 11.5
36 2 2 6 41.015 82.029 0.367 3.14 24 293.3 1185.6
37 1 3 6 42.144 84.289 0.375 3.03 24 505.1 3391.8
38 6 3 1 42.144 84.289 0.375 3.03 24 231.9 715.1
39 4 4 4 43.27 86.539 0.383 2.93 8 398.9 684.0
40 1 7 0 44.392 88.785 0.391 2.86 12 106.2 70.9
41 3 4 5 44.392 88.785 0.391 2.86 24 91.4 105.0
42 5 4 3 44.392 88.785 0.391 2.86 24 265.9 888.9
43 5 5 0 44.392 88.785 0.391 2.86 12 79.3 39.5
44 7 1 0 44.392 88.785 0.391 2.86 12 5.7 0.2
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 1 0 8.043 16.086 6.39295 1911.2 8.3 8.5 5.6
2 2 0 0 11.412 22.825 4.5205 1173.6 5.1 5.2 5.6
3 1 1 2 14.025 28.049 3.69097 2061.4 9.0 9.1 5.6
4 1 3 0 18.231 36.463 2.85902 22898.5 100.0 100.0 5.7
5 1 2 3 21.726 43.453 2.41631 8422.1 36.8 36.5 5.7
6 3 3 0 24.818 49.636 2.13098 1972.3 8.6 8.5 5.7
7 4 2 0 26.26 52.52 2.02163 5402.1 23.6 23.2 5.8
8 3 3 2 27.648 55.296 1.92755 2270.2 9.9 9.7 5.8
9 2 2 4 28.991 57.982 1.84549 3658.9 16.0 15.6 5.8
10 4 3 1 30.296 60.592 1.77309 5045.5 22.0 21.4 5.8
11 5 3 0 35.231 70.463 1.55052 4602.2 20.1 19.2 5.9
12 6 0 0 36.413 72.826 1.50683 2055.0 9.0 8.5 6.0
13 2 3 5 37.58 75.16 1.46664 938.2 4.1 3.9 6.0
14 2 6 0 38.734 77.469 1.42951 372.9 1.6 1.5 6.0
15 2 2 6 41.015 82.029 1.36298 1185.6 5.2 4.8 6.1
16 1 3 6 42.144 84.289 1.33302 4106.9 17.9 16.6 6.1
17 4 4 4 43.27 86.539 1.30496 684.0 3.0 2.8 6.1
18 5 4 3 44.392 88.785 1.27859 1104.5 4.8 4.4 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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