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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FLUORITE
1, t-fluorite, g-fluorite
CaF(2)
Cubic F m3m Z = 4
Fm3m
29 .5 .1992
Ref.Str.:
Wyckoff R.W.G. (1964)
* Crystal Structures, sec. ed., 1, 239-241
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.463 alpha = 90.0
b = 5.463 beta = 90.0
c = 5.463 gamma = 90.0
Unit cell volume (cub. angs.) = 163.04
Molar volume ( cub.cm/mol.) = 24.55
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 Ca = 1.00
2 0.25 0.25 0.25 0.0 F = 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 0.25 0.25 0.25
3 2 0.75 0.75 0.75
4 2 0.75 0.25 0.25
5 2 0.75 0.75 0.25
6 2 0.25 0.75 0.25
7 2 0.25 0.75 0.75
8 2 0.25 0.25 0.75
9 2 0.75 0.25 0.75
10 1 0.5 0.0 0.5
11 1 0.5 0.5 0.0
12 1 0.0 0.5 0.5
X-ray density (g/cm cub.) = 3.18
MU (1/cm) = 289.812 Mass attenuation coefficient (cm**2/g) = 91.143
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.844 8
2.3655 2
2.3655 2
2.3655 2
2.3655 2
2.3655 2
2.3655 2
2.3655 2
2.3655 2
2 F 3.192 6
2.7315 2
2.7315 2
2.7315 2
2.7315 2
2.7315 2
2.7315 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 14.136 28.271 0.159 30.7 8 63.4 3715.8
2 2 0 0 16.38 32.759 0.183 22.38 6 4.0 8.2
3 2 2 0 23.504 47.007 0.259 10.04 12 98.7 4418.0
4 1 1 3 27.881 55.763 0.304 6.81 24 48.1 1421.0
5 2 2 2 29.238 58.476 0.317 6.12 8 7.8 11.2
6 4 0 0 34.333 68.665 0.366 4.31 6 76.5 569.1
7 3 3 1 37.923 75.846 0.399 3.56 24 40.3 520.8
8 4 2 0 39.092 78.184 0.409 3.38 24 9.7 28.6
9 2 2 4 43.69 87.38 0.448 2.9 24 64.1 1078.7
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 14.136 28.271 3.15406 3715.8 84.1 85.6 5.6
2 2 2 0 23.504 47.007 1.93146 4418.0 100.0 100.0 5.7
3 1 1 3 27.881 55.763 1.64716 1421.0 32.2 31.8 5.8
4 4 0 0 34.333 68.665 1.36575 569.1 12.9 12.5 5.9
5 3 3 1 37.923 75.846 1.2533 520.8 11.8 11.3 6.0
6 2 2 4 43.69 87.38 1.11513 1078.7 24.4 22.7 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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