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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BROMELLITE
1, t-wurtzite 2H, at 298'K+0.0001 GPa
BeO
Hexagonal P 6(3)mc Z = 2
R =0.015
6 .4 .1990
Ref.Str.:
Hazen R. M., Finger L. W. (1986)
* J. Appl. Phys., 59, 3728-3733
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 2.675 alpha = 90.0
b = 2.675 beta = 90.0
c = 4.341 gamma = 120.0
Unit cell volume (cub. angs.) = 26.9
Molar volume ( cub.cm/mol.) = 8.1
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.0 0.0 Be = 1.00
2 0.3333 0.6667 0.377 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.0
2 2 0.3333 0.6667 0.377
3 1 0.6667 0.3333 0.5
4 2 0.6667 0.3333 0.877
X-ray density (g/cm cub.) = 3.09
MU (1/cm) = 24.375 Mass attenuation coefficient (cm**2/g) = 7.897
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Be 2.04 4
1.6366 2
1.6341 2
1.6341 2
1.6341 2
2 O 3.264 12
2.675 2
2.675 2
2.675 2
2.675 2
2.675 2
2.675 2
2.6639 2
2.6639 2
2.6639 2
2.6639 2
2.6639 2
2.6639 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 0 0 19.421 38.841 0.216 15.41 6 7.4 696.0
2 0 0 2 20.786 41.573 0.23 13.25 2 11.1 451.7
3 1 0 1 22.141 44.282 0.245 11.5 12 6.7 843.8
4 1 0 2 29.099 58.197 0.316 6.18 12 4.3 190.9
5 1 1 0 35.163 70.327 0.374 4.11 6 9.7 322.1
6 1 0 3 38.876 77.752 0.407 3.41 12 7.2 295.6
7 2 0 0 41.683 83.365 0.432 3.07 6 4.3 46.7
8 1 1 2 42.569 85.137 0.439 2.99 12 6.3 196.9
9 2 0 1 43.493 86.987 0.447 2.92 12 3.4 55.1
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 0 0 19.421 38.841 2.31662 696.0 82.5 82.9 5.7
2 0 0 2 20.786 41.573 2.1705 451.7 53.5 53.7 5.7
3 1 0 1 22.141 44.282 2.0438 843.8 100.0 100.0 5.7
4 1 0 2 29.099 58.197 1.58391 190.9 22.6 22.2 5.8
5 1 1 0 35.163 70.327 1.3375 322.1 38.2 36.8 5.9
6 1 0 3 38.876 77.752 1.22726 295.6 35.0 33.3 6.0
7 2 0 0 41.683 83.365 1.15831 46.7 5.5 5.2 6.1
8 1 1 2 42.569 85.137 1.13867 196.9 23.3 21.8 6.1
9 2 0 1 43.493 86.987 1.11915 55.1 6.5 6.1 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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