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
3, 3-c, at 293'K, t-wurtzite 2H
ZnO
Hexagonal P 6(3)mc Z = 2
R =0.01 NR =181
27 .8 .1990
Ref.Str.:
Kihara K., Donnay G. (1985)
* Canad. Mineral., 23, 647-654
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.2494 alpha = 90.0
b = 3.2494 beta = 90.0
c = 5.2038 gamma = 120.0
Unit cell volume (cub. angs.) = 47.58
Molar volume ( cub.cm/mol.) = 14.33
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 0.57 Zn = 1.00
2 0.3333 0.6667 0.383 0.57 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 0.383
3 1 0.6667 0.3333 0.5
4 2 0.6667 0.3333 0.883
X-ray density (g/cm cub.) = 5.68
MU (1/cm) = 287.907 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
1.9931 2
1.9723 2
1.9724 2
1.9723 2
2 O 3.264 12
3.2494 2
3.2494 2
3.2494 2
3.2494 2
3.2494 2
3.2494 2
3.2077 2
3.2077 2
3.2077 2
3.2077 2
3.2077 2
3.2077 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 15.886 31.772 0.178 23.91 6 29.0 5332.9
2 0 0 2 17.22 34.44 0.192 20.07 2 47.5 3994.7
3 1 0 1 18.131 36.261 0.202 17.93 12 31.8 9621.8
4 1 0 2 23.778 47.556 0.262 9.78 12 20.6 2207.2
5 1 1 0 28.301 56.602 0.308 6.58 6 43.4 3288.4
6 1 0 3 31.443 62.886 0.339 5.2 12 32.8 2965.0
7 2 0 0 33.192 66.385 0.355 4.63 6 19.3 457.1
8 1 1 2 33.983 67.966 0.363 4.4 12 32.8 2513.3
9 2 0 1 34.549 69.098 0.368 4.26 12 23.3 1224.3
10 0 0 4 36.305 72.611 0.384 3.86 2 24.3 200.7
11 2 0 2 38.489 76.979 0.404 3.47 12 14.8 404.5
12 1 0 4 40.715 81.431 0.423 3.17 12 11.1 207.5
13 2 0 3 44.822 89.645 0.458 2.84 12 24.3 888.8
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 15.886 31.772 2.81406 5332.9 55.4 55.6 5.6
2 0 0 2 17.22 34.44 2.6019 3994.7 41.5 41.6 5.7
3 1 0 1 18.131 36.261 2.47531 9621.8 100.0 100.0 5.7
4 1 0 2 23.778 47.556 1.91043 2207.2 22.9 22.7 5.7
5 1 1 0 28.301 56.602 1.6247 3288.4 34.2 33.4 5.8
6 1 0 3 31.443 62.886 1.47661 2965.0 30.8 29.8 5.9
7 2 0 0 33.192 66.385 1.40703 457.1 4.8 4.6 5.9
8 1 1 2 33.983 67.966 1.3781 2513.3 26.1 25.1 5.9
9 2 0 1 34.549 69.098 1.35826 1224.3 12.7 12.2 5.9
10 0 0 4 36.305 72.611 1.30095 200.7 2.1 2.0 6.0
11 2 0 2 38.489 76.979 1.23766 404.5 4.2 4.0 6.0
12 1 0 4 40.715 81.431 1.18087 207.5 2.2 2.0 6.1
13 2 0 3 44.822 89.645 1.09274 888.8 9.2 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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