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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TRUSTEDTITE
1, indite type
NiNi(2)Se(4)
Cubic * Fd3m Z = 8
*Fd3m
27 .5 .1994
Ref.Str.:
Hill R.J., Craig J.R., Gibbs G.V. (1978)
* J. Phys. Chem. Solids, 39, 1105-1111
Ref.Composition & Lattice:
Povarennih A.S. (1966)
* Kristallohim. klassif. miner. vidov (in Russia)
Reserv:
The coordinates of atoms are from indite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.94 alpha = 90.0
b = 9.94 beta = 90.0
c = 9.94 gamma = 90.0
Unit cell volume (cub. angs.) = 982.11
Molar volume ( cub.cm/mol.) = 73.94
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.125 0.125 0.125 0.0 Ni = 1.00
2 0.5 0.5 0.5 0.0 Ni = 1.00
3 0.2591 0.2591 0.2591 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.125 0.125 0.125
2 2 0.5 0.5 0.5
3 3 0.2591 0.2591 0.2591
4 1 0.875 0.875 0.875
5 3 0.7409 0.7409 0.7409
6 1 0.375 0.875 0.375
7 1 0.625 0.125 0.625
8 1 0.375 0.375 0.875
9 2 0.0 0.25 0.75
10 2 0.25 0.75 0.0
11 2 0.75 0.0 0.25
12 3 0.2409 0.0091 0.5091
13 3 0.4909 0.9909 0.7591
14 3 0.5091 0.2409 0.0091
15 1 0.625 0.625 0.125
16 1 0.875 0.375 0.375
17 1 0.125 0.625 0.625
18 3 0.7591 0.4909 0.9909
19 3 0.0091 0.5091 0.2409
20 3 0.9909 0.7591 0.4909
21 2 0.0 0.75 0.25
22 2 0.75 0.25 0.0
23 2 0.25 0.0 0.75
24 3 0.2409 0.5091 0.0091
25 3 0.9909 0.4909 0.7591
26 3 0.0091 0.2409 0.5091
27 3 0.7591 0.9909 0.4909
28 3 0.5091 0.0091 0.2409
29 3 0.4909 0.7591 0.9909
30 2 0.25 0.25 0.5
31 2 0.25 0.5 0.25
32 2 0.0 0.5 0.0
33 2 0.75 0.5 0.75
34 2 0.0 0.0 0.5
35 2 0.5 0.25 0.25
36 2 0.5 0.0 0.0
37 2 0.5 0.75 0.75
38 2 0.75 0.75 0.5
39 3 0.4909 0.4909 0.2591
40 3 0.0091 0.7409 0.0091
41 3 0.7591 0.2591 0.7591
42 3 0.5091 0.7409 0.5091
43 3 0.7591 0.7591 0.2591
44 3 0.7409 0.0091 0.0091
45 3 0.2591 0.7591 0.7591
46 3 0.7409 0.5091 0.5091
47 3 0.9909 0.9909 0.2591
48 3 0.0091 0.0091 0.7409
49 3 0.4909 0.2591 0.4909
50 3 0.2409 0.7409 0.2409
51 3 0.9909 0.2591 0.9909
52 3 0.2409 0.2409 0.7409
53 3 0.2591 0.4909 0.4909
54 3 0.7409 0.2409 0.2409
55 3 0.2591 0.9909 0.9909
56 3 0.5091 0.5091 0.7409
X-ray density (g/cm cub.) = 6.65
MU (1/cm) = 765.783 Mass attenuation coefficient (cm**2/g) = 115.121
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 3.204 4
2.3087 3
2.3087 3
2.3087 3
2.3087 3
2 Ni 3.204 6
2.398 3
2.398 3
2.398 3
2.398 3
2.398 3
2.398 3
3 Se 4.632 12
3.519 3
3.519 3
3.519 3
3.519 3
3.519 3
3.519 3
3.2585 3
3.7702 3
3.2585 3
3.7702 3
3.2585 3
3.7702 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 1 8.967 17.933 0.087 79.4 8 149.1 1464.7
2 2 2 0 14.745 29.49 0.142 28.06 12 206.3 1485.8
3 3 1 0 16.533 33.065 0.159 21.93 24 0.0 0.0
4 1 1 3 17.365 34.729 0.167 19.71 24 292.3 4189.3
5 2 2 2 18.163 36.326 0.174 17.86 8 511.5 3876.5
6 4 0 0 21.097 42.193 0.201 12.81 6 1015.2 8214.9
7 3 3 1 23.094 46.188 0.219 10.45 24 66.4 114.6
8 2 2 4 26.157 52.315 0.246 7.88 24 154.0 464.5
9 1 1 5 27.877 55.755 0.261 6.81 24 427.3 3095.3
10 3 3 3 27.877 55.755 0.261 6.81 8 75.7 32.4
11 4 4 0 30.6 61.199 0.285 5.52 12 1183.9 9632.9
12 5 3 0 31.648 63.297 0.293 5.13 24 0.0 0.0
13 5 3 1 32.165 64.331 0.298 4.95 48 105.8 275.8
14 4 4 2 32.678 65.356 0.302 4.78 24 38.0 17.2
15 6 2 0 34.689 69.378 0.318 4.22 24 117.0 143.6
16 3 3 5 36.162 72.325 0.33 3.89 24 227.5 500.5
17 2 2 6 36.648 73.296 0.334 3.79 24 380.1 1361.3
18 4 4 4 38.568 77.136 0.349 3.45 8 781.7 1750.2
19 7 1 0 39.516 79.032 0.356 3.32 24 0.0 0.0
20 1 1 7 39.988 79.976 0.359 3.26 24 58.5 27.7
21 5 5 1 39.988 79.976 0.359 3.26 24 244.7 485.3
22 6 4 2 42.329 84.659 0.376 3.01 48 155.2 360.9
23 5 5 3 43.725 87.45 0.386 2.9 24 338.2 825.9
24 7 3 1 43.725 87.45 0.386 2.9 48 57.5 47.8
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 1 8.967 17.933 5.73886 1464.7 15.2 15.9 5.6
2 2 2 0 14.745 29.49 3.51432 1485.8 15.4 16.0 5.6
3 1 1 3 17.365 34.729 2.99702 4189.3 43.5 44.9 5.7
4 2 2 2 18.163 36.326 2.86943 3876.5 40.2 41.5 5.7
5 4 0 0 21.097 42.193 2.485 8214.9 85.3 87.3 5.7
6 3 3 1 23.094 46.188 2.28039 114.6 1.2 1.2 5.7
7 2 2 4 26.157 52.315 2.02899 464.5 4.8 4.9 5.8
8 1 1 5 27.877 55.755 1.91295 3127.7 32.5 32.7 5.8
9 4 4 0 30.6 61.199 1.75716 9632.9 100.0 100.0 5.8
10 5 3 1 32.165 64.331 1.68017 275.8 2.9 2.8 5.9
11 6 2 0 34.689 69.378 1.57165 143.6 1.5 1.5 5.9
12 3 3 5 36.162 72.325 1.51584 500.5 5.2 5.1 5.9
13 2 2 6 36.648 73.296 1.49851 1361.3 14.1 13.8 6.0
14 4 4 4 38.568 77.136 1.43472 1750.2 18.2 17.7 6.0
15 5 5 1 39.988 79.976 1.39188 513.0 5.3 5.1 6.0
16 6 4 2 42.329 84.659 1.32829 360.9 3.7 3.6 6.1
17 5 5 3 43.725 87.45 1.29408 873.7 9.1 8.6 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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