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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SULFIDE_NA
1, t-anti-fluorite
Na(2)S
Cubic F m3m Z = 4
Fm3m
16 .2 .21
Ref.Str.:
Wyckoff R W G. (1963)
* Crystal Structures, 1, 239-444
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.526 alpha = 90.0
b = 6.526 beta = 90.0
c = 6.526 gamma = 90.0
Unit cell volume (cub. angs.) = 277.93
Molar volume ( cub.cm/mol.) = 41.85
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.25 0.25 0.0 Na = 1.00
2 0.0 0.0 0.0 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.25 0.25
2 2 0.0 0.0 0.0
3 1 0.75 0.75 0.75
4 1 0.75 0.25 0.25
5 1 0.75 0.75 0.25
6 1 0.25 0.75 0.25
7 1 0.25 0.75 0.75
8 1 0.25 0.25 0.75
9 1 0.75 0.25 0.75
10 2 0.5 0.0 0.5
11 2 0.5 0.5 0.0
12 2 0.0 0.5 0.5
X-ray density (g/cm cub.) = 1.86
MU (1/cm) = 101.309 Mass attenuation coefficient (cm**2/g) = 54.338
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 3.36 4
2.8258 2
2.8258 2
2.8258 2
2.8258 2
2 S 4.368 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 11.797 23.593 0.133 44.97 8 53.9 1353.2
2 2 0 0 13.654 27.309 0.153 33.05 6 21.6 119.8
3 2 2 0 19.502 39.005 0.217 15.27 12 110.0 2870.8
4 1 1 3 23.046 46.092 0.254 10.5 24 40.8 542.1
5 2 2 2 24.134 48.269 0.265 9.46 8 20.4 40.7
6 4 0 0 28.173 56.345 0.306 6.65 6 92.6 442.7
7 3 3 1 30.963 61.927 0.334 5.38 24 35.7 212.7
8 4 2 0 31.861 63.722 0.343 5.05 24 15.9 39.9
9 2 2 4 35.327 70.654 0.375 4.07 24 81.3 835.7
10 1 1 5 37.83 75.659 0.398 3.57 24 32.9 120.2
11 3 3 3 37.83 75.659 0.398 3.57 8 32.9 40.1
12 4 4 0 41.889 83.778 0.433 3.05 12 73.1 253.3
13 5 3 1 44.29 88.58 0.453 2.87 48 31.0 171.1
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 11.797 23.593 3.76779 1353.2 47.1 47.8 5.6
2 2 0 0 13.654 27.309 3.263 119.8 4.2 4.2 5.6
3 2 2 0 19.502 39.005 2.30729 2870.8 100.0 100.0 5.7
4 1 1 3 23.046 46.092 1.96766 542.1 18.9 18.7 5.7
5 2 2 2 24.134 48.269 1.88389 40.7 1.4 1.4 5.7
6 4 0 0 28.173 56.345 1.6315 442.7 15.4 15.1 5.8
7 3 3 1 30.963 61.927 1.49717 212.7 7.4 7.2 5.8
8 4 2 0 31.861 63.722 1.45926 39.9 1.4 1.3 5.9
9 2 2 4 35.327 70.654 1.33211 835.7 29.1 27.9 5.9
10 1 1 5 37.83 75.659 1.25593 160.3 5.6 5.3 6.0
11 4 4 0 41.889 83.778 1.15364 253.3 8.8 8.2 6.1
12 5 3 1 44.29 88.58 1.1031 171.1 6.0 5.5 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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