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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KULLERUDITE
1, f-trogtalite, g-kullerudite
NiSe(2)
Orthorhombic P nnm Z = 2
Pnnm
8 .2 .1995
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 355-356
Ref.Composition & Lattice:
Povarennyh A.S. (1966)
* Kristallohim. klassif. miner. vidov (in russian), 205
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.89 alpha = 90.0
b = 5.96 beta = 90.0
c = 3.67 gamma = 90.0
Unit cell volume (cub. angs.) = 106.96
Molar volume ( cub.cm/mol.) = 32.21
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Ni = 1.00
2 0.21 0.37 0.0 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.21 0.37 0.0
3 2 0.79 0.63 0.0
4 1 0.5 0.5 0.5
5 2 0.29 0.87 0.5
6 2 0.71 0.13 0.5
X-ray density (g/cm cub.) = 6.72
MU (1/cm) = 814.702 Mass attenuation coefficient (cm**2/g) = 121.167
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 3.204 6
2.4326 2
2.4326 2
2.4451 2
2.4451 2
2.4451 2
2.4451 2
2 Se 4.632 14
3.67 2
3.67 2
3.2319 2
4.482 2
2.5728 2
4.482 2
3.5215 2
3.5215 2
3.5215 2
3.5215 2
3.3751 2
3.3751 2
3.3751 2
3.3751 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 13.686 27.372 0.132 32.88 4 28.8 955.2
2 0 1 1 16.632 33.264 0.16 21.65 4 31.4 747.9
3 0 2 0 17.467 34.934 0.168 19.46 2 39.5 530.4
4 1 0 1 17.742 35.484 0.17 18.8 4 74.5 3650.7
5 1 1 1 19.857 39.715 0.19 14.67 8 77.3 6133.2
6 1 2 0 20.579 41.158 0.196 13.55 4 104.8 5199.9
7 2 0 0 21.459 42.918 0.204 12.33 2 49.8 535.7
8 2 1 0 23.292 46.584 0.221 10.25 4 36.7 481.7
9 1 2 1 25.323 50.647 0.239 8.48 8 40.0 946.7
10 2 1 1 27.678 55.355 0.26 6.93 8 99.3 4774.5
11 2 2 0 28.243 56.485 0.265 6.61 4 45.2 472.3
12 1 3 0 29.076 58.152 0.272 6.19 4 57.9 725.9
13 0 0 2 29.173 58.345 0.272 6.15 2 136.1 1990.7
14 0 3 1 30.795 61.59 0.286 5.45 4 111.5 2368.9
15 2 2 1 32.16 64.32 0.298 4.95 8 45.0 700.0
16 1 1 2 32.809 65.617 0.303 4.74 8 21.4 152.2
17 1 3 1 32.933 65.866 0.304 4.7 8 57.2 1077.5
18 3 1 0 34.674 69.347 0.318 4.22 4 78.8 917.7
19 0 2 2 34.921 69.842 0.32 4.16 4 30.4 134.5
20 2 3 0 35.459 70.918 0.324 4.04 4 27.7 108.2
21 0 4 0 36.892 73.784 0.336 3.74 2 53.0 183.5
22 3 0 1 36.901 73.802 0.336 3.74 4 25.7 86.2
23 1 2 2 36.939 73.877 0.336 3.73 8 85.8 1919.1
24 2 0 2 37.55 75.1 0.341 3.62 4 42.5 228.5
25 3 1 1 38.237 76.473 0.346 3.51 8 46.5 530.2
26 3 2 0 38.717 77.434 0.35 3.43 4 63.4 481.5
27 1 4 0 38.87 77.74 0.351 3.41 4 10.6 13.3
28 2 1 2 38.878 77.756 0.351 3.41 8 30.5 222.1
29 2 3 1 38.994 77.988 0.352 3.39 8 24.6 143.1
30 3 2 1 42.166 84.332 0.375 3.02 8 36.2 277.4
31 1 4 1 42.316 84.633 0.376 3.01 8 11.8 29.4
32 2 2 2 42.794 85.587 0.38 2.97 8 36.9 283.3
33 1 3 2 43.496 86.993 0.385 2.92 8 47.9 468.9
34 2 4 0 44.668 89.336 0.393 2.85 4 102.9 1053.7
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 13.686 27.372 3.78041 955.2 15.6 15.7 5.6
2 0 1 1 16.632 33.264 3.12505 747.9 12.2 12.3 5.6
3 0 2 0 17.467 34.934 2.98 530.4 8.6 8.7 5.7
4 1 0 1 17.742 35.484 2.93528 3650.7 59.5 59.8 5.7
5 1 1 1 19.857 39.715 2.63325 6133.2 100.0 100.0 5.7
6 1 2 0 20.579 41.158 2.54471 5199.9 84.8 84.7 5.7
7 2 0 0 21.459 42.918 2.445 535.7 8.7 8.7 5.7
8 2 1 0 23.292 46.584 2.26205 481.7 7.9 7.8 5.7
9 1 2 1 25.323 50.647 2.09119 946.7 15.4 15.3 5.8
10 2 1 1 27.678 55.355 1.92566 4774.5 77.8 76.4 5.8
11 2 2 0 28.243 56.485 1.8902 472.3 7.7 7.6 5.8
12 1 3 0 29.076 58.152 1.84057 725.9 11.8 11.6 5.8
13 0 0 2 29.173 58.345 1.835 1990.7 32.5 31.7 5.8
14 0 3 1 30.795 61.59 1.74711 2368.9 38.6 37.6 5.8
15 2 2 1 32.16 64.32 1.68042 700.0 11.4 11.1 5.9
16 1 1 2 32.809 65.617 1.6508 152.2 2.5 2.4 5.9
17 1 3 1 32.933 65.866 1.64525 1077.5 17.6 17.0 5.9
18 3 1 0 34.674 69.347 1.57226 917.7 15.0 14.4 5.9
19 0 2 2 34.921 69.842 1.56252 134.5 2.2 2.1 5.9
20 2 3 0 35.459 70.918 1.54185 108.2 1.8 1.7 5.9
21 0 4 0 36.892 73.784 1.49 269.7 4.4 4.2 6.0
22 1 2 2 36.939 73.877 1.48839 1919.1 31.3 29.8 6.0
23 2 0 2 37.55 75.1 1.46764 228.5 3.7 3.5 6.0
24 3 1 1 38.237 76.473 1.44522 530.2 8.6 8.2 6.0
25 3 2 0 38.717 77.434 1.43005 481.5 7.9 7.4 6.0
26 2 1 2 38.878 77.756 1.42507 235.4 3.8 3.6 6.0
27 2 3 1 38.994 77.988 1.42149 143.1 2.3 2.2 6.0
28 3 2 1 42.166 84.332 1.33247 277.4 4.5 4.2 6.1
29 2 2 2 42.794 85.587 1.31662 283.3 4.6 4.3 6.1
30 1 3 2 43.496 86.993 1.2995 468.9 7.6 7.1 6.1
31 2 4 0 44.668 89.336 1.27235 1053.7 17.2 15.8 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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