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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CADMOSELITE
1, t-wurtzite 2H, f-stilleite
CdSe
Hexagonal P 6(3)mc Z = 2
P6(3)mc
18 .6 .1992
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 111-112
Ref.Composition & Lattice:
* Natl. Bur. Stand (U.S.), Circ. 539, 7, 12 (1957)
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.299 alpha = 90.0
b = 4.299 beta = 90.0
c = 7.01 gamma = 120.0
Unit cell volume (cub. angs.) = 112.2
Molar volume ( cub.cm/mol.) = 33.79
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.375 0.0 Se = 1.00
2 0.3333 0.6667 0.0 0.0 Cd = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.375
2 2 0.3333 0.6667 0.0
3 1 0.6667 0.3333 0.875
4 2 0.6667 0.3333 0.5
X-ray density (g/cm cub.) = 5.66
MU (1/cm) = 981.858 Mass attenuation coefficient (cm**2/g) = 173.397
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Se 4.632 12
4.299 1
4.299 1
4.299 1
4.299 1
4.299 1
4.299 1
4.2948 1
4.2948 1
4.2949 1
4.2949 1
4.2948 1
4.2948 1
2 Cd 3.504 4
2.6288 1
2.6321 1
2.6322 1
2.6321 1
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 11.94 23.881 0.134 43.84 6 71.9 10793.2
2 0 0 2 12.695 25.391 0.143 38.55 2 102.2 6401.7
3 1 0 1 13.548 27.097 0.152 33.6 12 51.2 8401.4
4 1 0 2 17.568 35.135 0.196 19.21 12 47.1 4071.3
5 1 1 0 20.999 41.998 0.233 12.95 6 123.6 9423.1
6 1 0 3 22.905 45.809 0.253 10.65 12 96.2 9386.5
7 2 0 0 24.443 48.886 0.269 9.19 6 58.4 1495.6
8 1 1 2 24.858 49.716 0.273 8.84 12 83.7 5899.3
9 2 0 1 25.349 50.698 0.278 8.46 12 42.2 1437.0
10 0 0 4 26.074 52.148 0.285 7.93 2 22.2 62.1
11 2 0 2 27.939 55.878 0.304 6.78 12 39.9 1026.5
12 1 0 4 29.064 58.129 0.315 6.2 12 10.5 64.9
13 2 0 3 31.941 63.882 0.343 5.03 12 83.7 3356.3
14 2 1 0 33.188 66.377 0.355 4.63 12 51.2 1157.4
15 2 1 1 33.939 67.878 0.362 4.42 24 36.9 1148.5
16 1 1 4 34.548 69.097 0.368 4.26 12 19.0 146.4
17 1 0 5 35.95 71.9 0.381 3.93 12 79.1 2345.9
18 2 1 2 36.147 72.294 0.383 3.89 24 35.4 927.9
19 2 0 4 37.133 74.266 0.392 3.7 12 9.1 29.3
20 3 0 0 38.366 76.732 0.403 3.48 6 95.5 1514.9
21 3 0 1 39.075 78.15 0.409 3.38 12 0.0 0.0
22 2 1 3 39.717 79.433 0.415 3.29 24 75.3 3560.3
23 3 0 2 41.181 82.363 0.427 3.12 12 66.3 1307.2
24 0 0 6 41.246 82.493 0.428 3.11 2 66.3 217.0
25 2 0 5 43.457 86.914 0.446 2.92 12 72.0 1442.4
26 1 0 6 43.709 87.418 0.449 2.9 12 32.2 286.4
27 2 1 4 44.589 89.178 0.456 2.85 24 8.3 37.7
28 3 0 3 44.652 89.303 0.456 2.85 12 0.0 0.0
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 11.94 23.881 3.72304 10793.2 100.0 100.0 5.6
2 0 0 2 12.695 25.391 3.505 6401.7 59.3 59.2 5.6
3 1 0 1 13.548 27.097 3.28808 8401.4 77.8 77.6 5.6
4 1 0 2 17.568 35.135 2.55201 4071.3 37.7 37.4 5.7
5 1 1 0 20.999 41.998 2.1495 9423.1 87.3 85.9 5.7
6 1 0 3 22.905 45.809 1.97915 9386.5 87.0 85.2 5.7
7 2 0 0 24.443 48.886 1.86152 1495.6 13.9 13.5 5.7
8 1 1 2 24.858 49.716 1.83237 5899.3 54.7 53.3 5.7
9 2 0 1 25.349 50.698 1.79917 1437.0 13.3 13.0 5.8
10 2 0 2 27.939 55.878 1.64404 1026.5 9.5 9.2 5.8
11 2 0 3 31.941 63.882 1.45598 3356.3 31.1 29.8 5.9
12 2 1 0 33.188 66.377 1.40718 1157.4 10.7 10.2 5.9
13 2 1 1 33.939 67.878 1.37966 1148.5 10.6 10.1 5.9
14 1 1 4 34.548 69.097 1.35827 146.4 1.4 1.3 5.9
15 1 0 5 35.95 71.9 1.31205 2345.9 21.7 20.5 5.9
16 2 1 2 36.147 72.294 1.30587 927.9 8.6 8.1 5.9
17 3 0 0 38.366 76.732 1.24101 1514.9 14.0 13.1 6.0
18 2 1 3 39.717 79.433 1.20547 3560.3 33.0 30.6 6.0
19 3 0 2 41.181 82.363 1.16985 1307.2 12.1 11.2 6.1
20 0 0 6 41.246 82.493 1.16833 217.0 2.0 1.9 6.1
21 2 0 5 43.457 86.914 1.11991 1442.4 13.4 12.2 6.1
22 1 0 6 43.709 87.418 1.11473 286.4 2.7 2.4 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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