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
5, t-halite, syn, at 850'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 = 5.7904 alpha = 90.0
b = 5.7904 beta = 90.0
c = 5.7904 gamma = 90.0
Unit cell volume (cub. angs.) = 194.14
Molar volume ( cub.cm/mol.) = 29.24
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.) = 2.0
MU (1/cm) = 152.196 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
2.8952 2
2.8952 2
2.8952 2
2.8952 2
2.8952 2
2.8952 2
2 Cl 4.344 12
4.0944 2
4.0944 2
4.0944 2
4.0944 2
4.0944 2
4.0944 2
4.0944 2
4.0944 2
4.0944 2
4.0944 2
4.0944 2
4.0944 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 13.321 26.642 0.15 34.82 8 19.3 275.0
2 2 0 0 15.43 30.859 0.173 25.46 6 88.3 3157.3
3 2 2 0 22.102 44.204 0.244 11.54 12 76.0 2122.7
4 1 1 3 26.181 52.361 0.286 7.86 24 12.0 71.8
5 2 2 2 27.44 54.88 0.299 7.06 8 68.0 693.9
6 4 0 0 32.148 64.296 0.345 4.96 6 62.4 306.7
7 3 3 1 35.44 70.88 0.376 4.04 24 11.6 34.8
8 4 2 0 36.507 73.013 0.386 3.82 24 58.0 818.3
9 2 2 4 40.67 81.339 0.423 3.17 24 54.6 602.9
10 1 1 5 43.727 87.455 0.449 2.9 24 12.4 28.6
11 3 3 3 43.727 87.455 0.449 2.9 8 12.4 9.5
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 13.321 26.642 3.34309 275.0 8.7 8.7 5.6
2 2 0 0 15.43 30.859 2.8952 3157.3 100.0 100.0 5.6
3 2 2 0 22.102 44.204 2.04722 2122.7 67.2 66.4 5.7
4 1 1 3 26.181 52.361 1.74587 71.8 2.3 2.2 5.8
5 2 2 2 27.44 54.88 1.67154 693.9 22.0 21.4 5.8
6 4 0 0 32.148 64.296 1.4476 306.7 9.7 9.3 5.9
7 3 3 1 35.44 70.88 1.32841 34.8 1.1 1.0 5.9
8 4 2 0 36.507 73.013 1.29477 818.3 25.9 24.5 6.0
9 2 2 4 40.67 81.339 1.18196 602.9 19.1 17.8 6.1
10 1 1 5 43.727 87.455 1.11436 38.1 1.2 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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