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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ZINCITE
5, t-wurtzite 2H
ZnO
Hexagonal P 6(3)mc Z = 2
R =0.012 NR =33
23 .3 .1993
Ref.Str.:
Kisi E.H., Elcombe M.M. (1989)
* Acta Cryst., C 45, 1867-1870
Reserv:
Rietveld method. Neutron data. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.25 alpha = 90.0
b = 3.25 beta = 90.0
c = 5.2071 gamma = 120.0
Unit cell volume (cub. angs.) = 47.63
Molar volume ( cub.cm/mol.) = 14.35
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 0.55 Zn = 1.00
2 0.3333 0.6667 0.3817 0.55 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 0.3817
3 1 0.6667 0.3333 0.5
4 2 0.6667 0.3333 0.8817
X-ray density (g/cm cub.) = 5.67
MU (1/cm) = 287.618 Mass attenuation coefficient (cm**2/g) = 50.706
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 2.628 4
1.9876 2
1.9747 2
1.9753 2
1.9747 2
2 O 3.264 12
3.25 2
3.25 2
3.25 2
3.25 2
3.25 2
3.25 2
3.2091 2
3.2091 2
3.2095 2
3.2095 2
3.2091 2
3.2091 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 15.883 31.766 0.178 23.92 6 29.0 5328.3
2 0 0 2 17.209 34.418 0.192 20.1 2 47.3 3970.6
3 1 0 1 18.125 36.251 0.202 17.94 12 31.9 9666.5
4 1 0 2 23.767 47.535 0.262 9.79 12 20.6 2195.7
5 1 1 0 28.295 56.591 0.308 6.59 6 43.5 3296.7
6 1 0 3 31.425 62.851 0.338 5.21 12 33.0 2998.2
7 2 0 0 33.185 66.371 0.355 4.63 6 19.4 459.4
8 1 1 2 33.971 67.942 0.363 4.41 12 32.8 2509.5
9 2 0 1 34.54 69.081 0.368 4.26 12 23.4 1232.6
10 0 0 4 36.279 72.558 0.384 3.86 2 24.3 201.2
11 2 0 2 38.476 76.953 0.404 3.47 12 14.9 405.0
12 1 0 4 40.688 81.376 0.423 3.17 12 11.1 208.1
13 2 0 3 44.802 89.603 0.457 2.84 12 24.5 900.4
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 15.883 31.766 2.81458 5328.3 55.1 55.3 5.6
2 0 0 2 17.209 34.418 2.60355 3970.6 41.1 41.1 5.7
3 1 0 1 18.125 36.251 2.47602 9666.5 100.0 100.0 5.7
4 1 0 2 23.767 47.535 1.91124 2195.7 22.7 22.5 5.7
5 1 1 0 28.295 56.591 1.625 3296.7 34.1 33.3 5.8
6 1 0 3 31.425 62.851 1.47737 2998.2 31.0 30.0 5.9
7 2 0 0 33.185 66.371 1.40729 459.4 4.8 4.6 5.9
8 1 1 2 33.971 67.942 1.37853 2509.5 26.0 24.9 5.9
9 2 0 1 34.54 69.081 1.35855 1232.6 12.8 12.2 5.9
10 0 0 4 36.279 72.558 1.30177 201.2 2.1 2.0 6.0
11 2 0 2 38.476 76.953 1.23801 405.0 4.2 4.0 6.0
12 1 0 4 40.688 81.376 1.18152 208.1 2.2 2.0 6.1
13 2 0 3 44.802 89.603 1.09313 900.4 9.3 8.5 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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