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
6, t-halite, at 3073'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 = 5.03 alpha = 90.0
b = 5.03 beta = 90.0
c = 5.03 gamma = 90.0
Unit cell volume (cub. angs.) = 127.26
Molar volume ( cub.cm/mol.) = 19.16
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.) = 2.93
MU (1/cm) = 348.371 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
2.515 2
2.515 2
2.515 2
2.515 2
2.515 2
2.515 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 15.381 30.763 0.172 25.63 8 37.3 1757.7
2 2 0 0 17.835 35.67 0.199 18.59 6 81.7 4591.7
3 2 2 0 25.667 51.334 0.281 8.22 12 67.8 2802.8
4 1 1 3 30.524 61.048 0.33 5.55 24 30.6 771.1
5 2 2 2 32.038 64.076 0.344 4.99 8 58.8 853.8
6 4 0 0 37.774 75.548 0.398 3.58 6 52.7 368.2
7 3 3 1 41.875 83.75 0.433 3.05 24 26.9 327.4
8 4 2 0 43.224 86.448 0.445 2.94 24 48.3 1016.6
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 15.381 30.763 2.90407 1757.7 38.3 38.4 5.6
2 2 0 0 17.835 35.67 2.515 4591.7 100.0 100.0 5.7
3 2 2 0 25.667 51.334 1.77837 2802.8 61.0 60.0 5.8
4 1 1 3 30.524 61.048 1.5166 771.1 16.8 16.3 5.8
5 2 2 2 32.038 64.076 1.45204 853.8 18.6 18.0 5.9
6 4 0 0 37.774 75.548 1.2575 368.2 8.0 7.6 6.0
7 3 3 1 41.875 83.75 1.15396 327.4 7.1 6.6 6.1
8 4 2 0 43.224 86.448 1.12474 1016.6 22.1 20.4 6.1
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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