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
7, t-halite, syn, at 32 kbar, g-halite
NaCl
Cubic F m3m Z = 4
Fm3m
5 .10 .12
Ref.Str.:
Finger L.W., King H.E. (1978)
* Amer. Mineral., 63, 337-342
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.4533 alpha = 90.0
b = 5.4533 beta = 90.0
c = 5.4533 gamma = 90.0
Unit cell volume (cub. angs.) = 162.17
Molar volume ( cub.cm/mol.) = 24.42
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.) = 2.39
MU (1/cm) = 182.201 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
2.7266 2
2.7266 2
2.7266 2
2.7266 2
2.7266 2
2.7266 2
2 Cl 4.344 12
3.8561 2
3.8561 2
3.8561 2
3.8561 2
3.8561 2
3.8561 2
3.8561 2
3.8561 2
3.8561 2
3.8561 2
3.8561 2
3.8561 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 14.161 28.323 0.159 30.58 8 18.6 320.6
2 2 0 0 16.409 32.819 0.183 22.29 6 86.3 3789.5
3 2 2 0 23.548 47.096 0.259 10.0 12 73.7 2477.3
4 1 1 3 27.935 55.871 0.304 6.78 24 11.7 84.6
5 2 2 2 29.295 58.59 0.318 6.09 8 65.7 798.6
6 4 0 0 34.402 68.805 0.367 4.29 6 60.0 352.8
7 3 3 1 38.002 76.005 0.4 3.54 24 11.8 45.3
8 4 2 0 39.175 78.35 0.41 3.36 24 55.8 955.1
9 2 2 4 43.787 87.574 0.449 2.9 24 52.4 726.4
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 14.161 28.323 3.14846 320.6 8.5 8.5 5.6
2 2 0 0 16.409 32.819 2.72665 3789.5 100.0 100.0 5.6
3 2 2 0 23.548 47.096 1.92803 2477.3 65.4 64.4 5.7
4 1 1 3 27.935 55.871 1.64423 84.6 2.2 2.2 5.8
5 2 2 2 29.295 58.59 1.57423 798.6 21.1 20.5 5.8
6 4 0 0 34.402 68.805 1.36333 352.8 9.3 8.9 5.9
7 3 3 1 38.002 76.005 1.25107 45.3 1.2 1.1 6.0
8 4 2 0 39.175 78.35 1.21939 955.1 25.2 23.6 6.0
9 2 2 4 43.787 87.574 1.11315 726.4 19.2 17.6 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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