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
4, 3-c, at 473'K, t-wurtzite 2H
ZnO
Hexagonal P 6(3)mc Z = 2
R =0.0158 NR =163
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 = 3.2533 alpha = 90.0
b = 3.2533 beta = 90.0
c = 5.2073 gamma = 120.0
Unit cell volume (cub. angs.) = 47.73
Molar volume ( cub.cm/mol.) = 14.37
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 0.93 Zn = 1.00
2 0.3333 0.6667 0.3778 0.87 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 0.3778
3 1 0.6667 0.3333 0.5
4 2 0.6667 0.3333 0.8778
X-ray density (g/cm cub.) = 5.66
MU (1/cm) = 287.024 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
1.9673 2
1.9831 2
1.9832 2
1.9831 2
2 O 3.264 12
3.2533 2
3.2533 2
3.2533 2
3.2533 2
3.2533 2
3.2533 2
3.2104 2
3.2104 2
3.2105 2
3.2105 2
3.2104 2
3.2104 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 15.867 31.733 0.177 23.97 6 28.7 5203.7
2 0 0 2 17.208 34.417 0.192 20.1 2 46.2 3760.5
3 1 0 1 18.11 36.221 0.202 17.98 12 31.6 9458.0
4 1 0 2 23.755 47.51 0.261 9.8 12 19.9 2039.1
5 1 1 0 28.264 56.528 0.307 6.6 6 42.0 3074.0
6 1 0 3 31.415 62.829 0.338 5.21 12 31.9 2794.3
7 2 0 0 33.147 66.295 0.355 4.64 6 18.5 418.0
8 1 1 2 33.942 67.885 0.362 4.41 12 31.0 2228.8
9 2 0 1 34.503 69.006 0.368 4.27 12 22.3 1119.8
10 0 0 4 36.277 72.554 0.384 3.86 2 22.9 177.2
11 2 0 2 38.44 76.881 0.404 3.47 12 13.9 351.0
12 1 0 4 40.678 81.355 0.423 3.17 12 10.3 179.0
13 2 0 3 44.766 89.532 0.457 2.84 12 22.9 782.2
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 15.867 31.733 2.81744 5203.7 55.0 55.2 5.6
2 0 0 2 17.208 34.417 2.60365 3760.5 39.8 39.8 5.7
3 1 0 1 18.11 36.221 2.47799 9458.0 100.0 100.0 5.7
4 1 0 2 23.755 47.51 1.91218 2039.1 21.6 21.3 5.7
5 1 1 0 28.264 56.528 1.62665 3074.0 32.5 31.8 5.8
6 1 0 3 31.415 62.829 1.47782 2794.3 29.5 28.6 5.9
7 2 0 0 33.147 66.295 1.40872 418.0 4.4 4.3 5.9
8 1 1 2 33.942 67.885 1.37955 2228.8 23.6 22.6 5.9
9 2 0 1 34.503 69.006 1.35984 1119.8 11.8 11.3 5.9
10 0 0 4 36.277 72.554 1.30182 177.2 1.9 1.8 6.0
11 2 0 2 38.44 76.881 1.23899 351.0 3.7 3.5 6.0
12 1 0 4 40.678 81.355 1.18177 179.0 1.9 1.8 6.1
13 2 0 3 44.766 89.532 1.09382 782.2 8.3 7.6 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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