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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ULLMANNITE
5, t-ullmannite, analogue
NiSbSe
Cubic P 2(1)3 Z = 4
P2(1)3
27 .10 .17
Ref.Str.:
Foecker A.J., Jeitschko W. (2001)
* J. Solid State Chem., 162, 69-78
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.0868 alpha = 90.0
b = 6.0868 beta = 90.0
c = 6.0868 gamma = 90.0
Unit cell volume (cub. angs.) = 225.51
Molar volume ( cub.cm/mol.) = 33.96
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9871 0.9871 0.9871 0.0 Ni = 1.00
2 0.6278 0.6278 0.6278 0.0 Se = 1.00
3 0.3784 0.3784 0.3784 0.0 Sb = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9871 0.9871 0.9871
2 2 0.6278 0.6278 0.6278
3 3 0.3784 0.3784 0.3784
4 1 0.5129 0.0129 0.4871
5 2 0.8722 0.3722 0.1278
6 3 0.1216 0.6216 0.8784
7 1 0.0129 0.4871 0.5129
8 2 0.3722 0.1278 0.8722
9 3 0.6216 0.8784 0.1216
10 1 0.4871 0.5129 0.0129
11 2 0.1278 0.8722 0.3722
12 3 0.8784 0.1216 0.6216
X-ray density (g/cm cub.) = 7.64
MU (1/cm) = 1849.012 Mass attenuation coefficient (cm**2/g) = 242.076
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 3.384 6
2.5917 2
2.4612 3
2.5917 2
2.4612 3
2.5917 2
2.4612 3
2 Se 4.812 13
2.6293 3
3.7277 2
3.7277 2
3.3708 3
3.4382 3
3.7277 2
3.7277 2
3.3708 3
3.4382 3
3.7277 2
3.7277 2
3.3708 3
3.4382 3
3 Sb 4.992 13
2.6293 2
3.3708 2
3.4382 2
3.7278 3
3.7278 3
3.3708 2
3.4382 2
3.7278 3
3.7278 3
3.3708 2
3.4382 2
3.7278 3
3.7278 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 1 0 11.995 23.989 0.116 43.43 12 39.1 1564.8
2 1 1 1 14.746 29.491 0.142 28.06 8 18.3 148.6
3 2 0 0 17.092 34.183 0.164 20.4 6 95.9 2211.9
4 1 2 0 19.183 38.367 0.184 15.83 12 29.6 328.1
5 2 1 0 19.183 38.367 0.184 15.83 12 194.3 14104.9
6 1 1 2 21.097 42.195 0.201 12.81 24 137.1 11361.0
7 2 2 0 24.56 49.119 0.232 9.09 12 82.3 1451.2
8 2 2 1 26.158 52.317 0.246 7.87 24 5.9 13.1
9 1 3 0 27.691 55.382 0.26 6.92 12 9.6 15.1
10 3 1 0 27.691 55.382 0.26 6.92 12 54.9 492.7
11 1 1 3 29.169 58.337 0.272 6.15 24 162.4 7655.7
12 2 2 2 30.601 61.201 0.285 5.52 8 89.2 691.2
13 2 3 0 31.995 63.989 0.296 5.01 12 166.7 3283.7
14 3 2 0 31.995 63.989 0.296 5.01 12 36.3 155.7
15 1 2 3 33.356 66.712 0.307 4.58 24 114.6 2839.1
16 3 2 1 33.356 66.712 0.307 4.58 24 121.7 3202.2
17 4 0 0 36.001 72.003 0.329 3.92 6 157.7 1149.7
18 1 4 0 37.293 74.586 0.339 3.67 12 9.6 7.9
19 2 2 3 37.293 74.586 0.339 3.67 24 16.9 49.3
20 4 1 0 37.293 74.586 0.339 3.67 12 1.7 0.2
21 1 1 4 38.569 77.138 0.349 3.45 24 17.7 51.0
22 3 3 0 38.569 77.138 0.349 3.45 12 6.2 3.2
23 3 3 1 39.832 79.665 0.358 3.28 24 25.4 99.6
24 2 4 0 41.085 82.171 0.367 3.13 12 59.4 260.5
25 4 2 0 41.085 82.171 0.367 3.13 12 59.4 260.5
26 1 2 4 42.331 84.662 0.376 3.01 24 43.2 265.1
27 4 2 1 42.331 84.662 0.376 3.01 24 150.0 3193.6
28 3 3 2 43.572 87.143 0.385 2.91 24 101.6 1418.4
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 11.995 23.989 4.30402 1564.8 10.8 11.0 5.6
2 1 1 1 14.746 29.491 3.51422 148.6 1.0 1.0 5.6
3 2 0 0 17.092 34.183 3.0434 2211.9 15.3 15.4 5.7
4 2 1 0 19.183 38.367 2.7221 14433.0 100.0 100.0 5.7
5 1 1 2 21.097 42.195 2.48493 11361.0 78.7 78.4 5.7
6 2 2 0 24.56 49.119 2.15201 1451.2 10.1 9.9 5.7
7 3 1 0 27.691 55.382 1.92482 507.7 3.5 3.4 5.8
8 1 1 3 29.169 58.337 1.83524 7655.7 53.0 51.8 5.8
9 2 2 2 30.601 61.201 1.75711 691.2 4.8 4.7 5.8
10 2 3 0 31.995 63.989 1.68817 3439.4 23.8 23.1 5.9
11 3 2 1 33.356 66.712 1.62677 6041.2 41.9 40.4 5.9
12 4 0 0 36.001 72.003 1.5217 1149.7 8.0 7.6 5.9
13 2 4 0 41.085 82.171 1.36105 521.1 3.6 3.4 6.1
14 4 2 1 42.331 84.662 1.32825 3458.7 24.0 22.3 6.1
15 3 3 2 43.572 87.143 1.29771 1418.4 9.8 9.1 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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