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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SYLVITE
3, t-halite, syn, at 36'C, 0.4 kbar, g-halite
KCl
Cubic F m3m Z = 4
Fm3m
5 .10 .12
Ref.Str.:
Walker D., Verma P.K., Cranswick L.M.D., Jones R.L., Clark S.M., Buhre S.
(2004) * Amer. Mineral., 89, 204-210
R: sample r57689. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.2987 alpha = 90.0
b = 6.2987 beta = 90.0
c = 6.2987 gamma = 90.0
Unit cell volume (cub. angs.) = 249.89
Molar volume ( cub.cm/mol.) = 37.63
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 K = 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.) = 1.98
MU (1/cm) = 248.417 Mass attenuation coefficient (cm**2/g) = 125.405
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K 3.768 6
3.1493 2
3.1493 2
3.1493 2
3.1493 2
3.1493 2
3.1493 2
2 Cl 4.344 0
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 12.229 24.458 0.137 41.7 8 6.5 22.7
2 2 0 0 14.157 28.314 0.159 30.6 6 116.2 3971.9
3 2 2 0 20.236 40.473 0.225 14.06 12 100.3 2717.2
4 1 1 3 23.929 47.857 0.263 9.64 24 6.4 15.4
5 2 2 2 25.064 50.128 0.275 8.68 8 89.8 897.5
6 4 0 0 29.286 58.572 0.318 6.09 6 82.6 399.4
7 3 3 1 32.212 64.425 0.346 4.93 24 4.7 4.2
8 4 2 0 33.155 66.31 0.355 4.64 24 77.3 1065.5
9 2 2 4 36.806 73.612 0.389 3.76 24 73.3 776.7
10 1 1 5 39.453 78.906 0.412 3.33 24 3.4 1.5
11 3 3 3 39.453 78.906 0.412 3.33 8 3.4 0.5
12 4 4 0 43.772 87.544 0.449 2.9 12 67.8 255.9
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 2 0 0 14.157 28.314 3.14935 3971.9 100.0 100.0 5.6
2 2 2 0 20.236 40.473 2.22693 2717.2 68.4 67.7 5.7
3 2 2 2 25.064 50.128 1.81828 897.5 22.6 22.1 5.7
4 4 0 0 29.286 58.572 1.57467 399.4 10.1 9.7 5.8
5 4 2 0 33.155 66.31 1.40843 1065.5 26.8 25.7 5.9
6 2 2 4 36.806 73.612 1.28572 776.7 19.6 18.5 6.0
7 4 4 0 43.772 87.544 1.11346 255.9 6.4 5.9 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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