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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*** W W W - X R A Y P O L ***
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LIME
2, t-halite, at 398'K, g-periclase
CaO
Cubic F m3m Z = 4
Fm3m
10 .1 .13
Ref.Str.:
Fiquet G, Richet P, Montagnac G. (1999)
* Phys. Chem. Minerals, 27, 103-111
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.819 alpha = 90.0
b = 4.819 beta = 90.0
c = 4.819 gamma = 90.0
Unit cell volume (cub. angs.) = 111.91
Molar volume ( cub.cm/mol.) = 16.85
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 0.0 0.0 0.5 0.0 O = 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 0.0 0.0 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 0.5 0.0 0.0
7 2 0.5 0.5 0.5
8 2 0.0 0.5 0.0
X-ray density (g/cm cub.) = 3.33
MU (1/cm) = 396.164 Mass attenuation coefficient (cm**2/g) = 119.063
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 6
2.4095 2
2.4095 2
2.4095 2
2.4095 2
2.4095 2
2.4095 2
2 O 3.264 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 16.073 32.145 0.18 23.31 8 36.9 2030.6
2 2 0 0 18.644 37.288 0.208 16.86 6 80.1 5185.7
3 2 2 0 26.879 53.757 0.293 7.4 12 65.9 3084.3
4 1 1 3 32.015 64.029 0.344 5.0 24 30.0 864.0
5 2 2 2 33.622 67.244 0.359 4.5 8 57.0 933.1
6 4 0 0 39.745 79.49 0.415 3.29 6 51.0 408.9
7 3 3 1 44.166 88.332 0.452 2.87 24 26.4 383.1
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 16.073 32.145 2.78225 2030.6 39.2 39.3 5.6
2 2 0 0 18.644 37.288 2.4095 5185.7 100.0 100.0 5.7
3 2 2 0 26.879 53.757 1.70377 3084.3 59.5 58.4 5.8
4 1 1 3 32.015 64.029 1.45298 864.0 16.7 16.1 5.9
5 2 2 2 33.622 67.244 1.39113 933.1 18.0 17.3 5.9
6 4 0 0 39.745 79.49 1.20475 408.9 7.9 7.4 6.0
7 3 3 1 44.166 88.332 1.10555 383.1 7.4 6.8 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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