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
2, syn. f-sulphospinelides, g-kalininite
ZnCr(2)S(4)
Cubic F d3m Z = 8
Fd3m
24 .8 .1907
Ref.Str.:
Raccah P.M., Bouchard R.J., Wold A. (1966)
* J. Appl. Physics, 37, 1436-1437
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.986 alpha = 90.0
b = 9.986 beta = 90.0
c = 9.986 gamma = 90.0
Unit cell volume (cub. angs.) = 995.81
Molar volume ( cub.cm/mol.) = 74.98
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 0.3842 0.3842 0.3842 0.0 S = 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 0.3842 0.3842 0.3842
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 0.3658 0.1342 0.6342
11 3 0.6158 0.1158 0.8842
12 3 0.6342 0.3658 0.1342
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 0.3658 0.6342 0.1342
19 3 0.1158 0.6158 0.8842
20 3 0.1342 0.3658 0.6342
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 0.6158 0.6158 0.3842
33 3 0.1342 0.8658 0.1342
34 3 0.8842 0.3842 0.8842
35 3 0.6342 0.8658 0.6342
36 3 0.8842 0.8842 0.3842
37 3 0.8658 0.1342 0.1342
38 3 0.3842 0.8842 0.8842
39 3 0.8658 0.6342 0.6342
40 3 0.1158 0.1158 0.3842
41 3 0.3842 0.6158 0.6158
42 3 0.6158 0.3842 0.6158
43 3 0.1342 0.6342 0.3658
44 3 0.8658 0.3658 0.3658
45 3 0.1158 0.3842 0.1158
46 3 0.8842 0.6158 0.1158
47 3 0.3658 0.3658 0.8658
48 3 0.6342 0.6342 0.8658
49 3 0.6158 0.8842 0.1158
50 3 0.3842 0.1158 0.1158
51 3 0.3658 0.8658 0.3658
52 3 0.6342 0.1342 0.3658
53 3 0.8658 0.8658 0.8658
54 3 0.1342 0.1342 0.8658
55 3 0.8842 0.1158 0.6158
56 3 0.1158 0.8842 0.6158
X-ray density (g/cm cub.) = 3.97
MU (1/cm) = 760.969 Mass attenuation coefficient (cm**2/g) = 191.731
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 3.18 4
2.3212 3
2.3212 3
2.3212 3
2.3212 3
2 Cr 3.18 6
2.4081 3
2.4081 3
2.4081 3
2.4081 3
2.4081 3
2.4081 3
3 S 4.368 12
3.5354 3
3.5354 3
3.5354 3
3.5354 3
3.2707 3
3.7904 3
3.2707 3
3.2707 3
3.5354 3
3.7904 3
3.7904 3
3.5354 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 8.925 17.85 0.087 80.16 8 57.7 215.3
2 2 2 0 14.676 29.351 0.142 28.34 12 216.9 1613.4
3 1 1 3 17.282 34.564 0.166 19.91 24 288.5 4012.8
4 2 2 2 18.076 36.153 0.173 18.05 8 65.0 61.4
5 4 0 0 20.995 41.99 0.2 12.95 6 443.8 1543.7
6 3 3 1 22.981 45.963 0.218 10.57 24 40.4 41.8
7 4 2 0 23.614 47.228 0.224 9.94 24 0.0 0.0
8 2 2 4 26.028 52.056 0.245 7.96 24 177.0 604.2
9 1 1 5 27.738 55.476 0.26 6.89 24 316.5 1671.0
10 3 3 3 27.738 55.476 0.26 6.89 8 176.0 172.3
11 4 4 0 30.444 60.888 0.283 5.59 12 700.5 3317.5
12 5 3 1 31.999 63.999 0.296 5.01 48 26.9 17.5
13 4 4 2 32.509 65.018 0.3 4.84 24 15.1 2.7
14 6 2 0 34.506 69.013 0.317 4.27 24 150.2 233.1
15 3 3 5 35.97 71.94 0.328 3.93 24 219.1 456.1
16 2 2 6 36.452 72.904 0.332 3.83 24 30.9 8.9
17 4 4 4 38.358 76.715 0.347 3.49 8 312.6 274.8
18 1 1 7 39.767 79.534 0.358 3.28 24 38.0 11.5
19 5 5 1 39.767 79.534 0.358 3.28 24 80.2 51.1
20 6 4 0 40.234 80.468 0.361 3.23 24 0.0 0.0
21 6 4 2 42.09 84.179 0.375 3.03 48 155.7 355.5
22 5 5 3 43.473 86.946 0.385 2.92 24 248.9 437.8
23 7 3 1 43.473 86.946 0.385 2.92 48 139.4 274.8
24 8 0 0 45.772 91.544 0.401 2.79 6 559.5 529.2
25 3 3 7 47.153 94.306 0.41 2.75 24 88.6 52.2
26 4 4 6 47.614 95.229 0.413 2.74 24 12.2 1.0
27 8 2 0 47.614 95.229 0.413 2.74 24 0.0 0.0
28 2 2 8 49.468 98.935 0.425 2.73 24 136.1 122.4
29 6 6 0 49.468 98.935 0.425 2.73 12 161.5 86.1
30 5 5 5 50.87 101.739 0.434 2.74 8 282.2 176.3
31 7 5 1 50.87 101.739 0.434 2.74 48 175.9 410.7
32 6 6 2 51.34 102.68 0.437 2.75 24 29.3 5.7
33 8 4 0 53.24 106.48 0.448 2.81 24 258.2 453.8
34 1 1 9 54.69 109.38 0.456 2.88 24 69.4 33.6
35 7 5 3 54.69 109.38 0.456 2.88 48 30.1 12.6
36 8 4 2 55.179 110.357 0.459 2.91 48 23.9 8.0
37 6 6 4 57.167 114.334 0.47 3.06 24 96.8 69.2
38 9 3 1 58.7 117.4 0.478 3.19 48 214.5 711.7
39 4 4 8 61.356 122.712 0.491 3.5 24 476.5 1922.8
40 3 3 9 63.027 126.055 0.498 3.74 24 21.9 4.3
41 5 5 7 63.027 126.055 0.498 3.74 24 11.4 1.2
42 7 7 1 63.027 126.055 0.498 3.74 24 75.7 51.8
43 8 6 0 63.6 127.201 0.501 3.83 24 0.0 0.0
44 8 6 2 65.987 131.974 0.511 4.26 48 106.4 233.7
45 10 2 0 65.987 131.974 0.511 4.26 24 128.2 169.6
46 7 7 3 67.901 135.802 0.518 4.69 24 61.3 42.7
47 9 5 1 67.901 135.802 0.518 4.69 48 244.6 1357.4
48 2 2 10 68.568 137.136 0.52 4.86 24 23.9 6.7
49 6 6 6 68.568 137.136 0.52 4.86 8 25.1 2.5
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 1 1 8.925 17.85 5.76542 215.3 5.4 5.4 5.6
2 2 2 0 14.676 29.351 3.53058 1613.4 40.2 40.4 5.6
3 1 1 3 17.282 34.564 3.01089 4012.8 100.0 100.0 5.7
4 2 2 2 18.076 36.153 2.88271 61.4 1.5 1.5 5.7
5 4 0 0 20.995 41.99 2.4965 1543.7 38.5 38.2 5.7
6 3 3 1 22.981 45.963 2.29095 41.8 1.0 1.0 5.7
7 2 2 4 26.028 52.056 2.03838 604.2 15.1 14.8 5.8
8 1 1 5 27.738 55.476 1.92181 1843.3 45.9 44.9 5.8
9 4 4 0 30.444 60.888 1.76529 3317.5 82.7 80.2 5.8
10 6 2 0 34.506 69.013 1.57893 233.1 5.8 5.6 5.9
11 3 3 5 35.97 71.94 1.52285 456.1 11.4 10.8 5.9
12 4 4 4 38.358 76.715 1.44135 274.8 6.8 6.5 6.0
13 5 5 1 39.767 79.534 1.39832 62.5 1.6 1.5 6.0
14 6 4 2 42.09 84.179 1.33444 355.5 8.9 8.2 6.1
15 5 5 3 43.473 86.946 1.30007 712.6 17.8 16.3 6.1
16 8 0 0 45.772 91.544 1.24825 529.2 13.2 12.0 6.2
17 3 3 7 47.153 94.306 1.21998 52.2 1.3 1.2 6.3
18 2 2 8 49.468 98.935 1.17686 208.4 5.2 4.6 6.4
19 7 5 1 50.87 101.739 1.15308 587.0 14.6 12.8 6.4
20 8 4 0 53.24 106.48 1.11647 453.8 11.3 9.7 6.6
21 1 1 9 54.69 109.38 1.09611 46.2 1.2 1.0 6.7
22 6 6 4 57.167 114.334 1.06451 69.2 1.7 1.4 6.8
23 9 3 1 58.7 117.4 1.04682 711.7 17.7 14.4 7.0
24 4 4 8 61.356 122.712 1.01919 1922.8 47.9 37.5 7.2
25 7 7 1 63.027 126.055 1.00363 57.3 1.4 1.1 7.4
26 8 6 2 65.987 131.974 0.97921 403.3 10.1 7.2 7.8
27 9 5 1 67.901 135.802 0.96538 1400.1 34.9 24.1 8.2
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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