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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KALININITE
7, t-spinel, Se-analogue
ZnCr(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 = 10.44 alpha = 90.0
b = 10.44 beta = 90.0
c = 10.44 gamma = 90.0
Unit cell volume (cub. angs.) = 1137.89
Molar volume ( cub.cm/mol.) = 85.67
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 Zn = 1.00
2 0.625 0.625 0.625 0.0 Cr = 1.00
3 0.3849 0.3849 0.3849 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 0.3849 0.3849 0.3849
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 0.3651 0.1349 0.6349
11 3 0.6151 0.1151 0.8849
12 3 0.6349 0.3651 0.1349
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 0.3651 0.6349 0.1349
19 3 0.1151 0.6151 0.8849
20 3 0.1349 0.3651 0.6349
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 0.6151 0.6151 0.3849
33 3 0.1349 0.8651 0.1349
34 3 0.8849 0.3849 0.8849
35 3 0.6349 0.8651 0.6349
36 3 0.8849 0.8849 0.3849
37 3 0.8651 0.1349 0.1349
38 3 0.3849 0.8849 0.8849
39 3 0.8651 0.6349 0.6349
40 3 0.1151 0.1151 0.3849
41 3 0.3849 0.6151 0.6151
42 3 0.6151 0.3849 0.6151
43 3 0.1349 0.6349 0.3651
44 3 0.8651 0.3651 0.3651
45 3 0.1151 0.3849 0.1151
46 3 0.8849 0.6151 0.1151
47 3 0.3651 0.3651 0.8651
48 3 0.6349 0.6349 0.8651
49 3 0.6151 0.8849 0.1151
50 3 0.3849 0.1151 0.1151
51 3 0.3651 0.8651 0.3651
52 3 0.6349 0.1349 0.3651
53 3 0.8651 0.8651 0.8651
54 3 0.1349 0.1349 0.8651
55 3 0.8849 0.1151 0.6151
56 3 0.1151 0.8849 0.6151
X-ray density (g/cm cub.) = 5.66
MU (1/cm) = 978.454 Mass attenuation coefficient (cm**2/g) = 172.787
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 3.312 4
2.4393 3
2.4393 3
2.4393 3
2.4393 3
2 Cr 3.312 6
2.5109 3
2.5109 3
2.5109 3
2.5109 3
2.5109 3
2.5109 3
3 Se 4.632 12
3.6969 3
3.6969 3
3.6969 3
3.6969 3
3.3988 3
3.9834 3
3.3988 3
3.3988 3
3.6969 3
3.9834 3
3.9834 3
3.6969 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 8.534 17.068 0.083 87.88 8 113.4 698.6
2 2 2 0 14.024 28.048 0.135 31.22 12 228.0 1503.8
3 1 1 3 16.508 33.017 0.159 22.0 24 274.2 3066.3
4 2 2 2 17.265 34.53 0.166 19.96 8 577.9 4118.5
5 4 0 0 20.042 40.084 0.192 14.37 6 947.2 5974.2
6 3 3 1 21.929 43.858 0.209 11.75 24 120.2 314.4
7 4 2 0 22.529 45.059 0.214 11.05 24 0.0 0.0
8 2 2 4 24.817 49.635 0.235 8.88 24 172.0 486.8
9 1 1 5 26.435 52.871 0.249 7.69 24 430.2 2637.0
10 3 3 3 26.435 52.871 0.249 7.69 8 42.3 8.5
11 4 4 0 28.99 57.98 0.271 6.24 12 1157.4 7740.6
12 5 3 1 30.455 60.911 0.283 5.58 48 71.4 105.4
13 4 4 2 30.934 61.869 0.287 5.39 24 45.7 20.8
14 6 2 0 32.811 65.621 0.303 4.74 24 131.5 151.9
15 3 3 5 34.182 68.363 0.314 4.35 24 215.8 375.6
16 2 2 6 34.633 69.265 0.318 4.23 24 436.3 1493.9
17 4 4 4 36.412 72.823 0.332 3.83 8 716.9 1217.7
18 1 1 7 37.723 75.447 0.342 3.59 24 108.2 77.9
19 5 5 1 37.723 75.447 0.342 3.59 24 227.2 343.5
20 6 4 0 38.157 76.314 0.345 3.52 24 0.0 0.0
21 6 4 2 39.877 79.754 0.358 3.27 48 180.2 393.8
22 5 5 3 41.155 82.309 0.368 3.12 24 340.1 669.2
23 7 3 1 41.155 82.309 0.368 3.12 48 31.4 11.4
24 8 0 0 43.268 86.536 0.383 2.93 6 930.7 1177.6
25 3 3 7 44.531 89.061 0.392 2.85 24 247.9 325.1
26 4 4 6 44.951 89.902 0.395 2.83 24 37.0 7.2
27 8 2 0 44.951 89.902 0.395 2.83 24 0.0 0.0
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 8.534 17.068 6.02754 698.6 9.0 9.4 5.6
2 2 2 0 14.024 28.048 3.6911 1503.8 19.4 20.1 5.6
3 1 1 3 16.508 33.017 3.14778 3066.3 39.6 40.7 5.6
4 2 2 2 17.265 34.53 3.01377 4118.5 53.2 54.6 5.7
5 4 0 0 20.042 40.084 2.61 5974.2 77.2 78.8 5.7
6 3 3 1 21.929 43.858 2.3951 314.4 4.1 4.1 5.7
7 2 2 4 24.817 49.635 2.13106 486.8 6.3 6.4 5.7
8 1 1 5 26.435 52.871 2.00918 2645.5 34.2 34.4 5.8
9 4 4 0 28.99 57.98 1.84555 7740.6 100.0 100.0 5.8
10 5 3 1 30.455 60.911 1.76468 105.4 1.4 1.4 5.8
11 6 2 0 32.811 65.621 1.65071 151.9 2.0 1.9 5.9
12 3 3 5 34.182 68.363 1.59209 375.6 4.9 4.8 5.9
13 2 2 6 34.633 69.265 1.57389 1493.9 19.3 19.0 5.9
14 4 4 4 36.412 72.823 1.50688 1217.7 15.7 15.3 6.0
15 5 5 1 37.723 75.447 1.46189 421.5 5.4 5.3 6.0
16 6 4 2 39.877 79.754 1.3951 393.8 5.1 4.9 6.0
17 5 5 3 41.155 82.309 1.35917 680.6 8.8 8.4 6.1
18 8 0 0 43.268 86.536 1.305 1177.6 15.2 14.4 6.1
19 3 3 7 44.531 89.061 1.27545 325.1 4.2 3.9 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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