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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KITKAITE
1
NiTeSe
Hexagonal P 3(-)m1 Z = 1
P3(-)m1
11 .5 .1992
Ref.Str.:
Wyckoff R.W.G. (1964)
* Crystal Structures, 1, 267-269
Ref.Composition & Lattice:
Povarennih A. (1966)
* Kristallohim. klassif. mineral. vidov (Russia)
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.72 alpha = 90.0
b = 3.72 beta = 90.0
c = 5.13 gamma = 120.0
Unit cell volume (cub. angs.) = 61.48
Molar volume ( cub.cm/mol.) = 37.03
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 0.3333 0.6667 0.25 0.0 Te = 0.5 , Se = 0.5
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.3333 0.6667 0.25
3 2 0.6667 0.3333 0.75
X-ray density (g/cm cub.) = 7.16
MU (1/cm) = 1890.749 Mass attenuation coefficient (cm**2/g) = 263.99
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 3.42 6
2.5015 2
2.5015 2
2.5015 2
2.5015 2
2.5015 2
2.5015 2
2 Te ,Se 5.064 18
3.72 2
3.72 2
3.72 2
3.72 2
3.72 2
3.72 2
5.0031 2
5.0031 2
3.3454 2
3.3454 2
3.3455 2
3.3455 2
5.003 2
5.003 2
3.3454 2
3.3454 2
5.0031 2
5.0031 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 0 0 1 8.636 17.271 0.097 85.77 2 23.0 2393.0
2 1 0 0 13.833 27.667 0.155 32.15 6 15.3 1192.5
3 1 0 -1 16.4 32.799 0.183 22.32 6 79.7 22488.3
4 1 0 1 16.4 32.799 0.183 22.32 6 40.1 5690.1
5 0 0 2 17.476 34.952 0.195 19.44 2 48.5 2421.3
6 1 0 -2 22.573 45.146 0.249 11.01 6 48.8 4157.3
7 1 0 2 22.573 45.146 0.249 11.01 6 48.8 4157.3
8 1 1 0 24.464 48.929 0.269 9.17 6 77.7 8777.8
9 1 1 1 26.136 52.273 0.286 7.89 12 16.2 660.3
10 0 0 3 26.773 53.546 0.292 7.47 2 16.0 101.4
11 2 0 0 28.568 57.135 0.31 6.45 6 13.3 179.7
12 2 0 -1 30.08 60.161 0.325 5.74 6 33.7 1034.3
13 2 0 1 30.08 60.161 0.325 5.74 6 63.6 3680.5
14 1 0 -3 30.662 61.325 0.331 5.5 6 33.5 979.3
15 1 0 3 30.662 61.325 0.331 5.5 6 63.0 3463.9
16 1 1 2 30.767 61.535 0.332 5.46 12 40.9 2899.8
17 2 0 -2 34.379 68.759 0.367 4.3 6 40.1 1099.4
18 2 0 2 34.379 68.759 0.367 4.3 6 40.1 1099.4
19 0 0 4 36.913 73.827 0.39 3.74 2 64.2 815.8
20 1 1 3 37.727 75.453 0.397 3.59 12 12.7 184.2
21 2 1 0 39.242 78.483 0.411 3.36 12 12.6 168.9
22 1 0 -4 40.274 80.549 0.42 3.22 6 12.5 80.3
23 1 0 4 40.274 80.549 0.42 3.22 6 12.5 80.3
24 2 1 -1 40.554 81.109 0.422 3.19 12 54.5 3004.8
25 2 1 1 40.554 81.109 0.422 3.19 12 30.5 939.8
26 2 0 -3 41.068 82.135 0.426 3.13 6 54.1 1454.8
27 2 0 3 41.068 82.135 0.426 3.13 6 30.3 457.2
28 2 1 -2 44.447 88.895 0.455 2.86 12 34.6 1084.2
29 2 1 2 44.447 88.895 0.455 2.86 12 34.6 1084.2
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 0 0 1 8.636 17.271 5.13 2393.0 8.5 8.6 5.6
2 1 0 0 13.833 27.667 3.22161 1192.5 4.2 4.2 5.6
3 1 0 1 16.4 32.799 2.72824 28178.4 100.0 100.0 5.6
4 0 0 2 17.476 34.952 2.565 2421.3 8.6 8.6 5.7
5 1 0 2 22.573 45.146 2.00666 8314.5 29.5 29.2 5.7
6 1 1 0 24.464 48.929 1.86 8777.8 31.2 30.6 5.7
7 1 1 1 26.136 52.273 1.74861 660.3 2.3 2.3 5.8
8 2 0 1 30.08 60.161 1.53683 4714.8 16.7 16.2 5.8
9 1 0 3 30.662 61.325 1.51042 4443.1 15.8 15.3 5.8
10 1 1 2 30.767 61.535 1.50577 2899.8 10.3 10.0 5.8
11 2 0 2 34.379 68.759 1.36412 2198.7 7.8 7.5 5.9
12 0 0 4 36.913 73.827 1.2825 815.8 2.9 2.7 6.0
13 2 1 1 40.554 81.109 1.18474 3944.7 14.0 13.0 6.1
14 2 0 3 41.068 82.135 1.17251 1912.0 6.8 6.3 6.1
15 2 1 2 44.447 88.895 1.1 2168.5 7.7 7.0 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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