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
4, t-halite, syn, at 600'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 = 5.7135 alpha = 90.0
b = 5.7135 beta = 90.0
c = 5.7135 gamma = 90.0
Unit cell volume (cub. angs.) = 186.51
Molar volume ( cub.cm/mol.) = 28.09
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.) = 2.08
MU (1/cm) = 158.425 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
2.8568 2
2.8568 2
2.8568 2
2.8568 2
2.8568 2
2.8568 2
2 Cl 4.344 12
4.0401 2
4.0401 2
4.0401 2
4.0401 2
4.0401 2
4.0401 2
4.0401 2
4.0401 2
4.0401 2
4.0401 2
4.0401 2
4.0401 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 13.504 27.008 0.152 33.83 8 19.1 284.8
2 2 0 0 15.643 31.285 0.175 24.72 6 87.8 3289.7
3 2 2 0 22.416 44.831 0.248 11.18 12 75.5 2198.0
4 1 1 3 26.56 53.121 0.29 7.61 24 11.9 74.4
5 2 2 2 27.841 55.682 0.303 6.83 8 67.5 716.1
6 4 0 0 32.634 65.268 0.35 4.8 6 61.8 316.4
7 3 3 1 35.991 71.982 0.381 3.92 24 11.7 36.8
8 4 2 0 37.079 74.159 0.391 3.71 24 57.5 846.1
9 2 2 4 41.336 82.671 0.429 3.1 24 54.1 627.0
10 1 1 5 44.47 88.939 0.455 2.86 24 12.5 30.9
11 3 3 3 44.47 88.939 0.455 2.86 8 12.5 10.3
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 13.504 27.008 3.29869 284.8 8.7 8.7 5.6
2 2 0 0 15.643 31.285 2.85675 3289.7 100.0 100.0 5.6
3 2 2 0 22.416 44.831 2.02003 2198.0 66.8 65.9 5.7
4 1 1 3 26.56 53.121 1.72268 74.4 2.3 2.2 5.8
5 2 2 2 27.841 55.682 1.64935 716.1 21.8 21.2 5.8
6 4 0 0 32.634 65.268 1.42838 316.4 9.6 9.2 5.9
7 3 3 1 35.991 71.982 1.31077 36.8 1.1 1.1 5.9
8 4 2 0 37.079 74.159 1.27758 846.1 25.7 24.3 6.0
9 2 2 4 41.336 82.671 1.16626 627.0 19.1 17.7 6.1
10 1 1 5 44.47 88.939 1.09956 41.2 1.3 1.1 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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