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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WURTZITE
10, t-wurtzite 2H, analogue
(Zn,Mn)Se
Hexagonal P 6(3)mc Z = 2
P6(3)mc
16 .5 .15
Ref.Str.:
Yeh C, Lu Z W, Froyen S, Zunger A. (1995)
* Physical Review, B52, 11052-11058
L: $Zn0.71 Mn0.29 Se1$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.064 alpha = 90.0
b = 4.064 beta = 90.0
c = 6.643 gamma = 120.0
Unit cell volume (cub. angs.) = 95.02
Molar volume ( cub.cm/mol.) = 28.62
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.6667 0.3333 0.0 0.0 Zn = 0.71, Mn = 0.29
2 0.6667 0.3333 0.375 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.6667 0.3333 0.0
2 2 0.6667 0.3333 0.375
3 1 0.3333 0.6667 0.5
4 2 0.3333 0.6667 0.875
X-ray density (g/cm cub.) = 4.94
MU (1/cm) = 386.252 Mass attenuation coefficient (cm**2/g) = 78.227
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn ,Mn 3.408 4
2.4911 2
2.4889 2
2.489 2
2.4889 2
2 Se 4.632 12
4.064 2
4.064 2
4.064 2
4.064 2
4.064 2
4.064 2
4.0666 2
4.0666 2
4.0667 2
4.0667 2
4.0666 2
4.0666 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 14.723 29.446 0.142 28.15 6 54.4 5534.8
2 0 0 2 15.622 31.245 0.151 24.78 2 76.2 3188.5
3 1 0 1 16.715 33.43 0.161 21.41 12 35.8 3639.9
4 1 0 2 21.733 43.466 0.207 11.99 12 34.9 1938.9
5 1 1 0 26.116 52.232 0.246 7.9 6 92.6 4500.1
6 1 0 3 28.505 57.01 0.267 6.48 12 71.8 4437.1
7 2 0 0 30.55 61.099 0.284 5.54 6 43.7 702.3
8 1 1 2 31.066 62.132 0.288 5.34 12 61.6 2693.0
9 2 0 1 31.723 63.446 0.294 5.1 12 29.2 578.5
10 0 0 4 32.588 65.175 0.301 4.81 2 8.0 6.8
11 2 0 2 35.115 70.229 0.322 4.12 12 29.3 469.2
12 1 0 4 36.551 73.102 0.333 3.81 12 4.0 8.3
13 2 0 3 40.485 80.97 0.363 3.2 12 61.9 1627.8
14 2 1 0 42.252 84.505 0.376 3.02 12 37.9 574.9
15 2 1 1 43.294 86.589 0.383 2.93 24 25.7 514.3
16 1 1 4 44.074 88.148 0.389 2.88 12 8.3 26.5
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 14.723 29.446 3.51953 5534.8 100.0 100.0 5.6
2 0 0 2 15.622 31.245 3.3215 3188.5 57.6 57.5 5.6
3 1 0 1 16.715 33.43 3.11 3639.9 65.8 65.5 5.7
4 1 0 2 21.733 43.466 2.41563 1938.9 35.0 34.6 5.7
5 1 1 0 26.116 52.232 2.032 4500.1 81.3 79.4 5.8
6 1 0 3 28.505 57.01 1.87424 4437.1 80.2 77.8 5.8
7 2 0 0 30.55 61.099 1.75976 702.3 12.7 12.2 5.8
8 1 1 2 31.066 62.132 1.73336 2693.0 48.7 46.9 5.8
9 2 0 1 31.723 63.446 1.70109 578.5 10.5 10.0 5.9
10 2 0 2 35.115 70.229 1.555 469.2 8.5 8.1 5.9
11 2 0 3 40.485 80.97 1.37769 1627.8 29.4 27.3 6.1
12 2 1 0 42.252 84.505 1.33026 574.9 10.4 9.6 6.1
13 2 1 1 43.294 86.589 1.30436 514.3 9.3 8.5 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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