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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*** W W W - X R A Y P O L ***
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CHROMITE
10, t-spinel, analogue
CdCr(2)Se(4)
Cubic F d3m Z = 8
Fd3m
28 .5 .18
Ref.Str.:
Raccah P.M., Bouchard R.J., Wold A. (1966)
* J. Appl. Physics, 37, 543-555
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.74 alpha = 90.0
b = 10.74 beta = 90.0
c = 10.74 gamma = 90.0
Unit cell volume (cub. angs.) = 1238.83
Molar volume ( cub.cm/mol.) = 93.27
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Cd = 1.00
2 0.625 0.625 0.625 0.0 Cr = 1.00
3 0.3894 0.3894 0.3894 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.625 0.625 0.625
3 3 0.3894 0.3894 0.3894
4 1 0.75 0.75 0.25
5 1 0.0 0.5 0.5
6 1 0.25 0.75 0.75
7 2 0.125 0.375 0.875
8 2 0.375 0.875 0.125
9 2 0.875 0.125 0.375
10 3 0.3606 0.1394 0.6394
11 3 0.6106 0.1106 0.8894
12 3 0.6394 0.3606 0.1394
13 1 0.75 0.25 0.75
14 1 0.5 0.0 0.5
15 2 0.125 0.875 0.375
16 2 0.875 0.375 0.125
17 2 0.375 0.125 0.875
18 3 0.3606 0.6394 0.1394
19 3 0.1106 0.6106 0.8894
20 3 0.1394 0.3606 0.6394
21 1 0.25 0.25 0.25
22 1 0.5 0.5 0.0
23 2 0.375 0.375 0.625
24 2 0.375 0.625 0.375
25 2 0.125 0.625 0.125
26 2 0.875 0.625 0.875
27 2 0.125 0.125 0.625
28 2 0.625 0.375 0.375
29 2 0.625 0.125 0.125
30 2 0.625 0.875 0.875
31 2 0.875 0.875 0.625
32 3 0.6106 0.6106 0.3894
33 3 0.1394 0.8606 0.1394
34 3 0.8894 0.3894 0.8894
35 3 0.6394 0.8606 0.6394
36 3 0.8894 0.8894 0.3894
37 3 0.8606 0.1394 0.1394
38 3 0.3894 0.8894 0.8894
39 3 0.8606 0.6394 0.6394
40 3 0.1106 0.1106 0.3894
41 3 0.3894 0.6106 0.6106
42 3 0.6106 0.3894 0.6106
43 3 0.1394 0.6394 0.3606
44 3 0.8606 0.3606 0.3606
45 3 0.1106 0.3894 0.1106
46 3 0.8894 0.6106 0.1106
47 3 0.3606 0.3606 0.8606
48 3 0.6394 0.6394 0.8606
49 3 0.6106 0.8894 0.1106
50 3 0.3894 0.1106 0.1106
51 3 0.3606 0.8606 0.3606
52 3 0.6394 0.1394 0.3606
53 3 0.8606 0.8606 0.8606
54 3 0.1394 0.1394 0.8606
55 3 0.8894 0.1106 0.6106
56 3 0.1106 0.8894 0.6106
X-ray density (g/cm cub.) = 5.71
MU (1/cm) = 1305.986 Mass attenuation coefficient (cm**2/g) = 228.903
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cd 3.504 4
2.5932 3
2.5932 3
2.5932 3
2.5932 3
2 Cr 3.312 6
2.5398 3
2.5398 3
2.5398 3
2.5398 3
2.5398 3
2.5398 3
3 Se 4.632 12
3.8097 3
3.8097 3
3.8097 3
3.8097 3
3.3597 3
4.2346 3
3.3597 3
3.3597 3
3.8097 3
4.2346 3
4.2346 3
3.8097 3
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 1 1 8.294 16.588 0.081 93.17 8 59.7 172.9
2 2 2 0 13.625 27.249 0.132 33.2 12 375.2 3653.6
3 1 1 3 16.035 32.069 0.154 23.43 24 350.6 4504.8
4 2 2 2 16.768 33.536 0.161 21.27 8 558.8 3462.0
5 4 0 0 19.459 38.918 0.186 15.34 6 806.0 3896.5
6 3 3 1 21.286 42.572 0.203 12.56 24 256.0 1287.2
7 4 2 0 21.867 43.734 0.208 11.82 24 0.0 0.0
8 2 2 4 24.079 48.159 0.228 9.51 24 273.2 1109.5
9 1 1 5 25.642 51.285 0.242 8.24 24 583.4 4386.3
10 3 3 3 25.642 51.285 0.242 8.24 8 31.0 4.1
11 4 4 0 28.107 56.214 0.263 6.69 12 1226.4 7864.6
12 5 3 1 29.519 59.038 0.275 5.99 48 25.5 12.2
13 4 4 2 29.98 59.96 0.279 5.78 24 94.6 80.9
14 6 2 0 31.785 63.569 0.294 5.08 24 198.5 313.0
15 3 3 5 33.101 66.203 0.305 4.65 24 294.7 632.2
16 2 2 6 33.534 67.069 0.309 4.53 24 375.1 996.4
17 4 4 4 35.24 70.48 0.323 4.09 8 563.2 676.0
18 1 1 7 36.496 72.991 0.332 3.82 24 226.0 304.8
19 5 5 1 36.496 72.991 0.332 3.82 24 244.8 357.6
20 6 4 0 36.91 73.82 0.336 3.74 24 0.0 0.0
21 6 4 2 38.553 77.105 0.348 3.46 48 307.1 1019.4
22 5 5 3 39.77 79.54 0.358 3.28 24 446.8 1025.3
23 7 3 1 39.77 79.54 0.358 3.28 48 37.5 14.4
24 8 0 0 41.779 83.559 0.372 3.06 6 950.0 1079.4
25 3 3 7 42.977 85.953 0.381 2.96 24 400.7 742.0
26 4 4 6 43.375 86.75 0.384 2.93 24 71.4 23.3
27 8 2 0 43.375 86.75 0.384 2.93 24 0.0 0.0
28 2 2 8 44.965 89.931 0.395 2.83 24 245.4 266.5
29 6 6 0 44.965 89.931 0.395 2.83 12 404.2 361.6
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 1 1 8.294 16.588 6.20074 172.9 2.2 2.3 5.6
2 2 2 0 13.625 27.249 3.79716 3653.6 46.5 47.9 5.6
3 1 1 3 16.035 32.069 3.23823 4504.8 57.3 58.8 5.6
4 2 2 2 16.768 33.536 3.10037 3462.0 44.0 45.1 5.7
5 4 0 0 19.459 38.918 2.685 3896.5 49.5 50.5 5.7
6 3 3 1 21.286 42.572 2.46392 1287.2 16.4 16.6 5.7
7 2 2 4 24.079 48.159 2.19229 1109.5 14.1 14.3 5.7
8 1 1 5 25.642 51.285 2.06691 4390.5 55.8 56.2 5.8
9 4 4 0 28.107 56.214 1.89858 7864.6 100.0 100.0 5.8
10 4 4 2 29.98 59.96 1.79 80.9 1.0 1.0 5.8
11 6 2 0 31.785 63.569 1.69814 313.0 4.0 3.9 5.9
12 3 3 5 33.101 66.203 1.63783 632.2 8.0 7.9 5.9
13 2 2 6 33.534 67.069 1.61912 996.4 12.7 12.5 5.9
14 4 4 4 35.24 70.48 1.55019 676.0 8.6 8.4 5.9
15 5 5 1 36.496 72.991 1.5039 662.4 8.4 8.2 6.0
16 6 4 2 38.553 77.105 1.43519 1019.4 13.0 12.5 6.0
17 5 5 3 39.77 79.54 1.39823 1039.7 13.2 12.7 6.0
18 8 0 0 41.779 83.559 1.3425 1079.4 13.7 13.1 6.1
19 3 3 7 42.977 85.953 1.3121 742.0 9.4 8.9 6.1
20 6 6 0 44.965 89.931 1.26572 628.1 8.0 7.5 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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