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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HALITE
2, t-halite, syn, at 50'K, g-halite
NaCl
Cubic F m3m Z = 4
Fm3m
5 .10 .12
Ref.Str.:
Wang K., Reeber R.R. (1996)
* Phys. Chem. Minerals, 23, 354-360
R: In the article there are structure data for halite
at different temperatures from 50'K up to 950'K. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.5937 alpha = 90.0
b = 5.5937 beta = 90.0
c = 5.5937 gamma = 90.0
Unit cell volume (cub. angs.) = 175.02
Molar volume ( cub.cm/mol.) = 26.36
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 Na = 1.00
2 0.5 0.5 0.5 0.0 Cl = 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 0.5 0.5 0.5
3 1 0.5 0.0 0.5
4 1 0.5 0.5 0.0
5 1 0.0 0.5 0.5
6 2 0.0 0.5 0.0
7 2 0.0 0.0 0.5
8 2 0.5 0.0 0.0
X-ray density (g/cm cub.) = 2.22
MU (1/cm) = 168.823 Mass attenuation coefficient (cm**2/g) = 76.143
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 3.348 6
2.7968 2
2.7968 2
2.7968 2
2.7968 2
2.7968 2
2.7968 2
2 Cl 4.344 12
3.9553 2
3.9553 2
3.9553 2
3.9553 2
3.9553 2
3.9553 2
3.9553 2
3.9553 2
3.9553 2
3.9553 2
3.9553 2
3.9553 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 13.799 27.597 0.155 32.32 8 18.9 300.7
2 2 0 0 15.986 31.973 0.179 23.58 6 87.2 3509.3
3 2 2 0 22.923 45.845 0.253 10.63 12 74.7 2321.7
4 1 1 3 27.175 54.351 0.296 7.22 24 11.8 78.8
5 2 2 2 28.491 56.982 0.31 6.48 8 66.7 752.6
6 4 0 0 33.423 66.847 0.358 4.56 6 61.0 332.3
7 3 3 1 36.887 73.774 0.39 3.74 24 11.7 40.4
8 4 2 0 38.013 76.025 0.4 3.54 24 56.7 893.1
9 2 2 4 42.424 84.848 0.438 3.0 24 53.3 668.8
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 13.799 27.597 3.22952 300.7 8.6 8.6 5.6
2 2 0 0 15.986 31.973 2.79685 3509.3 100.0 100.0 5.6
3 2 2 0 22.923 45.845 1.97767 2321.7 66.2 65.3 5.7
4 1 1 3 27.175 54.351 1.68656 78.8 2.2 2.2 5.8
5 2 2 2 28.491 56.982 1.61476 752.6 21.4 20.9 5.8
6 4 0 0 33.423 66.847 1.39842 332.3 9.5 9.1 5.9
7 3 3 1 36.887 73.774 1.28328 40.4 1.2 1.1 6.0
8 4 2 0 38.013 76.025 1.25079 893.1 25.4 24.0 6.0
9 2 2 4 42.424 84.848 1.14181 668.8 19.1 17.6 6.1
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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