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
6, t-halite, syn, at 1000'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 1000'K. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.8447 alpha = 90.0
b = 5.8447 beta = 90.0
c = 5.8447 gamma = 90.0
Unit cell volume (cub. angs.) = 199.66
Molar volume ( cub.cm/mol.) = 30.07
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.) = 1.94
MU (1/cm) = 147.994 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
2.9223 2
2.9223 2
2.9223 2
2.9223 2
2.9223 2
2.9223 2
2 Cl 4.344 12
4.1328 2
4.1328 2
4.1328 2
4.1328 2
4.1328 2
4.1328 2
4.1328 2
4.1328 2
4.1328 2
4.1328 2
4.1328 2
4.1328 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 13.195 26.39 0.148 35.53 8 19.4 268.3
2 2 0 0 15.283 30.565 0.171 25.98 6 88.6 3067.8
3 2 2 0 21.886 43.772 0.242 11.8 12 76.4 2071.3
4 1 1 3 25.919 51.838 0.284 8.04 24 12.0 70.1
5 2 2 2 27.164 54.328 0.296 7.23 8 68.4 678.7
6 4 0 0 31.814 63.628 0.342 5.07 6 62.7 300.2
7 3 3 1 35.062 70.124 0.373 4.13 24 11.6 33.4
8 4 2 0 36.114 72.227 0.383 3.9 24 58.4 799.8
9 2 2 4 40.214 80.428 0.419 3.23 24 55.0 587.1
10 1 1 5 43.22 86.441 0.445 2.94 24 12.4 27.1
11 3 3 3 43.22 86.441 0.445 2.94 8 12.4 9.0
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 13.195 26.39 3.37444 268.3 8.7 8.8 5.6
2 2 0 0 15.283 30.565 2.92235 3067.8 100.0 100.0 5.6
3 2 2 0 21.886 43.772 2.06641 2071.3 67.5 66.7 5.7
4 1 1 3 25.919 51.838 1.76224 70.1 2.3 2.2 5.8
5 2 2 2 27.164 54.328 1.68722 678.7 22.1 21.6 5.8
6 4 0 0 31.814 63.628 1.46117 300.2 9.8 9.4 5.9
7 3 3 1 35.062 70.124 1.34087 33.4 1.1 1.0 5.9
8 4 2 0 36.114 72.227 1.30691 799.8 26.1 24.7 5.9
9 2 2 4 40.214 80.428 1.19304 587.1 19.1 17.8 6.0
10 1 1 5 43.22 86.441 1.12481 36.2 1.2 1.1 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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