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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SPHALERITE
1, t-sphalerite, f-sphalerite
ZnS
Cubic F 4(-)3m Z = 4
F4(-)3m
23 .4 .1992
Ref.Str.:
Wyckoff R.W.J. (1964)
* Crystal Structures, 1, 110-111
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.4093 alpha = 90.0
b = 5.4093 beta = 90.0
c = 5.4093 gamma = 90.0
Unit cell volume (cub. angs.) = 158.28
Molar volume ( cub.cm/mol.) = 23.83
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 Zn = 1.00
2 0.25 0.25 0.25 0.0 S = 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 0.25 0.25 0.25
3 1 0.5 0.0 0.5
4 2 0.25 0.75 0.75
5 1 0.0 0.5 0.5
6 2 0.75 0.75 0.25
7 1 0.5 0.5 0.0
8 2 0.75 0.25 0.75
X-ray density (g/cm cub.) = 4.09
MU (1/cm) = 285.225 Mass attenuation coefficient (cm**2/g) = 69.776
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 3.18 4
2.3423 2
2.3423 2
2.3423 2
2.3423 2
2 S 4.368 12
3.825 2
3.825 2
3.825 2
3.825 2
3.825 2
3.825 2
3.825 2
3.825 2
3.825 2
3.825 2
3.825 2
3.825 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 1 1 1 14.279 28.558 0.16 30.05 8 108.9 11387.3
2 2 0 0 16.547 33.094 0.185 21.89 6 45.4 1081.5
3 2 2 0 23.751 47.502 0.261 9.81 12 122.1 7006.8
4 1 1 3 28.183 56.365 0.307 6.65 24 84.3 4523.1
5 2 2 2 29.557 59.113 0.32 5.97 8 37.4 266.6
6 4 0 0 34.722 69.444 0.37 4.21 6 101.2 1033.1
7 3 3 1 38.368 76.735 0.403 3.48 24 70.9 1680.2
8 4 2 0 39.556 79.111 0.413 3.31 24 29.3 272.4
9 2 2 4 44.236 88.471 0.453 2.87 24 88.0 2129.0
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 1 1 1 14.279 28.558 3.12306 11387.3 100.0 100.0 5.6
2 2 0 0 16.547 33.094 2.70465 1081.5 9.5 9.5 5.6
3 2 2 0 23.751 47.502 1.91248 7006.8 61.5 60.4 5.7
4 1 1 3 28.183 56.365 1.63097 4523.1 39.7 38.6 5.8
5 2 2 2 29.557 59.113 1.56153 266.6 2.3 2.3 5.8
6 4 0 0 34.722 69.444 1.35232 1033.1 9.1 8.6 5.9
7 3 3 1 38.368 76.735 1.24098 1680.2 14.8 13.8 6.0
8 4 2 0 39.556 79.111 1.20956 272.4 2.4 2.2 6.0
9 2 2 4 44.236 88.471 1.10417 2129.0 18.7 17.0 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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