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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CUPROKALININITE
5, t-spinel, syn, f-sulphospinelides, g-kalininite
(Cu,Fe)Cr(2)(S,Se)(4)
Cubic F d3m Z = 8
Fd3m
22 .6 .18
Ref.Str.:
Riedel E, Karl R, Rackwitz R. (1981)
* J. Solid State Chem., 40, 255-265
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.982 alpha = 90.0
b = 9.982 beta = 90.0
c = 9.982 gamma = 90.0
Unit cell volume (cub. angs.) = 994.61
Molar volume ( cub.cm/mol.) = 74.89
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 Cu = 0.9 , Fe = 0.1
2 0.625 0.625 0.625 0.0 Cr = 1.00
3 0.383 0.383 0.383 0.0 S = 0.7 , Se = 0.3
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 0.383 0.383 0.383
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 0.367 0.133 0.633
11 3 0.617 0.117 0.883
12 3 0.633 0.367 0.133
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 0.367 0.633 0.133
19 3 0.117 0.617 0.883
20 3 0.133 0.367 0.633
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 0.617 0.617 0.383
33 3 0.133 0.867 0.133
34 3 0.883 0.383 0.883
35 3 0.633 0.867 0.633
36 3 0.883 0.883 0.383
37 3 0.867 0.133 0.133
38 3 0.383 0.883 0.883
39 3 0.867 0.633 0.633
40 3 0.117 0.117 0.383
41 3 0.383 0.617 0.617
42 3 0.617 0.383 0.617
43 3 0.133 0.633 0.367
44 3 0.867 0.367 0.367
45 3 0.117 0.383 0.117
46 3 0.883 0.617 0.117
47 3 0.367 0.367 0.867
48 3 0.633 0.633 0.867
49 3 0.617 0.883 0.117
50 3 0.383 0.117 0.117
51 3 0.367 0.867 0.367
52 3 0.633 0.133 0.367
53 3 0.867 0.867 0.867
54 3 0.133 0.133 0.867
55 3 0.883 0.117 0.617
56 3 0.117 0.883 0.617
X-ray density (g/cm cub.) = 4.69
MU (1/cm) = 935.391 Mass attenuation coefficient (cm**2/g) = 199.427
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu ,Fe 3.492 4
2.2995 3
2.2995 3
2.2995 3
2.2995 3
2 Cr 3.312 6
2.4183 3
2.4183 3
2.4183 3
2.4183 3
2.4183 3
2.4183 3
3 S ,Se 4.632 12
3.5328 3
3.5328 3
3.5328 3
3.5328 3
3.3033 3
3.755 3
3.3033 3
3.3033 3
3.5328 3
3.755 3
3.755 3
3.5328 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 8.929 17.857 0.087 80.09 8 69.8 315.5
2 2 2 0 14.682 29.363 0.142 28.32 12 215.6 1596.0
3 1 1 3 17.289 34.578 0.166 19.9 24 286.7 3966.9
4 2 2 2 18.084 36.168 0.174 18.03 8 220.3 707.9
5 4 0 0 21.004 42.008 0.2 12.94 6 590.6 2738.3
6 3 3 1 22.991 45.982 0.218 10.56 24 57.1 83.6
7 4 2 0 23.624 47.248 0.224 9.93 24 0.0 0.0
8 2 2 4 26.039 52.078 0.245 7.96 24 185.0 660.8
9 1 1 5 27.75 55.5 0.26 6.88 24 340.4 1934.8
10 3 3 3 27.75 55.5 0.26 6.88 8 161.0 144.3
11 4 4 0 30.457 60.915 0.283 5.58 12 849.6 4887.0
12 5 3 1 32.014 64.028 0.296 5.0 48 25.2 15.4
13 4 4 2 32.523 65.047 0.301 4.83 24 16.9 3.3
14 6 2 0 34.522 69.045 0.317 4.26 24 162.6 273.5
15 3 3 5 35.986 71.973 0.328 3.92 24 226.9 490.0
16 2 2 6 36.469 72.938 0.332 3.82 24 160.1 237.6
17 4 4 4 38.376 76.752 0.347 3.48 8 423.4 505.0
18 1 1 7 39.786 79.572 0.358 3.28 24 60.3 28.9
19 5 5 1 39.786 79.572 0.358 3.28 24 93.1 69.0
20 6 4 0 40.253 80.507 0.361 3.22 24 0.0 0.0
21 6 4 2 42.11 84.221 0.375 3.03 48 173.7 443.5
22 5 5 3 43.495 86.989 0.385 2.92 24 275.9 538.9
23 7 3 1 43.495 86.989 0.385 2.92 48 132.5 248.4
24 8 0 0 45.796 91.591 0.401 2.79 6 693.5 814.7
25 3 3 7 47.178 94.356 0.41 2.75 24 127.8 109.0
26 4 4 6 47.64 95.279 0.413 2.74 24 13.9 1.3
27 8 2 0 47.64 95.279 0.413 2.74 24 0.0 0.0
28 2 2 8 49.494 98.989 0.425 2.73 24 155.0 159.0
29 6 6 0 49.494 98.989 0.425 2.73 12 183.4 111.3
30 5 5 5 50.898 101.796 0.434 2.74 8 324.7 233.9
31 7 5 1 50.898 101.796 0.434 2.74 48 187.1 466.1
32 6 6 2 51.369 102.737 0.437 2.75 24 138.9 128.9
33 8 4 0 53.271 106.542 0.448 2.81 24 346.7 820.6
34 1 1 9 54.722 109.444 0.456 2.89 24 76.5 41.0
35 7 5 3 54.722 109.444 0.456 2.89 48 53.1 39.4
36 8 4 2 55.212 110.423 0.459 2.92 48 26.8 10.1
37 6 6 4 57.203 114.405 0.47 3.06 24 112.8 94.4
38 9 3 1 58.738 117.475 0.478 3.2 48 240.8 900.0
39 4 4 8 61.398 122.797 0.491 3.51 24 595.6 3016.4
40 3 3 9 63.073 126.145 0.498 3.74 24 13.2 1.6
41 5 5 7 63.073 126.145 0.498 3.74 24 3.0 0.1
42 7 7 1 63.073 126.145 0.498 3.74 24 112.3 114.5
43 8 6 0 63.647 127.293 0.501 3.84 24 0.0 0.0
44 8 6 2 66.039 132.077 0.511 4.27 48 124.9 323.3
45 10 2 0 66.039 132.077 0.511 4.27 24 149.3 231.1
46 7 7 3 67.957 135.915 0.518 4.7 24 46.4 24.6
47 9 5 1 67.957 135.915 0.518 4.7 48 283.7 1835.6
48 2 2 10 68.627 137.254 0.521 4.87 24 118.7 166.5
49 6 6 6 68.627 137.254 0.521 4.87 8 119.7 56.4
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 8.929 17.857 5.76311 315.5 6.5 6.7 5.6
2 2 2 0 14.682 29.363 3.52917 1596.0 32.7 33.8 5.6
3 1 1 3 17.289 34.578 3.00969 3966.9 81.2 83.7 5.7
4 2 2 2 18.084 36.168 2.88156 707.9 14.5 14.9 5.7
5 4 0 0 21.004 42.008 2.4955 2738.3 56.0 57.4 5.7
6 3 3 1 22.991 45.982 2.29003 83.6 1.7 1.7 5.7
7 2 2 4 26.039 52.078 2.03757 660.8 13.5 13.7 5.8
8 1 1 5 27.75 55.5 1.92104 2079.0 42.5 42.9 5.8
9 4 4 0 30.457 60.915 1.76458 4887.0 100.0 100.0 5.8
10 6 2 0 34.522 69.045 1.57829 273.5 5.6 5.5 5.9
11 3 3 5 35.986 71.973 1.52224 490.0 10.0 9.8 5.9
12 2 2 6 36.469 72.938 1.50484 237.6 4.9 4.8 6.0
13 4 4 4 38.376 76.752 1.44078 505.0 10.3 10.0 6.0
14 5 5 1 39.786 79.572 1.39776 97.9 2.0 1.9 6.0
15 6 4 2 42.11 84.221 1.3339 443.5 9.1 8.7 6.1
16 5 5 3 43.495 86.989 1.29955 787.3 16.1 15.3 6.1
17 8 0 0 45.796 91.591 1.24775 814.7 16.7 15.6 6.2
18 3 3 7 47.178 94.356 1.2195 109.0 2.2 2.1 6.3
19 2 2 8 49.494 98.989 1.17639 270.3 5.5 5.1 6.4
20 7 5 1 50.898 101.796 1.15262 700.0 14.3 13.0 6.4
21 6 6 2 51.369 102.737 1.14501 128.9 2.6 2.4 6.5
22 8 4 0 53.271 106.542 1.11602 820.6 16.8 14.9 6.6
23 1 1 9 54.722 109.444 1.09567 80.5 1.6 1.4 6.7
24 6 6 4 57.203 114.405 1.06408 94.4 1.9 1.6 6.8
25 9 3 1 58.738 117.475 1.0464 900.0 18.4 15.4 7.0
26 4 4 8 61.398 122.797 1.01878 3016.4 61.7 49.8 7.2
27 7 7 1 63.073 126.145 1.00323 116.1 2.4 1.9 7.4
28 8 6 2 66.039 132.077 0.97882 554.4 11.3 8.4 7.9
29 9 5 1 67.957 135.915 0.965 1860.2 38.1 27.0 8.2
30 2 2 10 68.627 137.254 0.96052 222.9 4.6 3.2 8.3
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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