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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CHROMATITE
2, t-zircon
CaCrO(4)
Tetragonal I 4(1)/amd Z = 4
I4(1)/amd
24 .7 .14
Ref.Str.:
Eckhardt F.J., Heimbach W. (1963)
* Z. Naturwisseschaften, 50, 612
R: from Ma'ale Adumim, Hatrurim formation, West Bank, Palestine.
The coordinates of atoms are from synthetic sample. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.242 alpha = 90.0
b = 7.242 beta = 90.0
c = 6.29 gamma = 90.0
Unit cell volume (cub. angs.) = 329.89
Molar volume ( cub.cm/mol.) = 49.68
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 Ca = 1.00
2 0.0 0.0 0.5 0.0 Cr = 1.00
3 0.0 0.17 0.34 0.0 O = 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 0.0 0.0 0.5
3 3 0.0 0.17 0.34
4 3 0.17 0.0 0.66
5 3 0.0 0.83 0.34
6 3 0.83 0.0 0.66
7 1 0.5 0.0 0.75
8 1 0.5 0.5 0.5
9 1 0.0 0.5 0.25
10 2 0.5 0.0 0.25
11 2 0.5 0.5 0.0
12 2 0.0 0.5 0.75
13 3 0.33 0.0 0.09
14 3 0.5 0.33 0.84
15 3 0.17 0.5 0.59
16 3 0.5 0.17 0.41
17 3 0.33 0.5 0.16
18 3 0.0 0.33 0.91
19 3 0.67 0.0 0.09
20 3 0.5 0.67 0.84
21 3 0.83 0.5 0.59
22 3 0.5 0.83 0.41
23 3 0.67 0.5 0.16
24 3 0.0 0.67 0.91
X-ray density (g/cm cub.) = 3.14
MU (1/cm) = 417.613 Mass attenuation coefficient (cm**2/g) = 132.938
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4677 3
2.4677 3
2.4677 3
2.4677 3
2.456 3
2.456 3
2.456 3
2.456 3
2 Cr 2.628 4
1.5901 3
1.5901 3
1.5901 3
1.5901 3
3 O 3.264 8
2.6613 3
2.4623 3
2.6613 3
3.1145 3
3.1145 3
2.9425 3
3.1145 3
3.1145 3
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 1 9.335 18.67 0.105 73.09 8 25.7 354.7
2 2 0 0 12.282 24.564 0.138 41.32 4 172.0 4493.8
3 2 1 1 15.516 31.032 0.174 25.15 16 39.0 562.7
4 1 1 2 16.704 33.408 0.187 21.44 8 115.3 2094.4
5 2 2 0 17.508 35.016 0.195 19.36 4 83.1 491.8
6 2 0 2 18.93 37.859 0.211 16.31 8 61.1 447.3
7 3 0 1 19.985 39.971 0.222 14.46 8 41.3 181.4
8 1 0 3 22.487 44.974 0.248 11.1 8 30.1 73.7
9 3 2 1 23.739 47.478 0.261 9.82 16 23.6 80.5
10 3 1 2 24.587 49.174 0.27 9.07 16 122.5 2000.6
11 4 0 0 25.179 50.358 0.276 8.59 4 133.6 563.7
12 2 1 3 25.954 51.908 0.284 8.02 16 6.2 4.6
13 4 1 1 27.086 54.171 0.296 7.27 16 26.8 76.6
14 4 2 0 28.403 56.806 0.309 6.53 8 74.9 269.6
15 3 0 3 29.118 58.236 0.316 6.17 8 13.0 7.7
16 0 0 4 29.33 58.661 0.318 6.07 2 64.1 45.8
17 4 0 2 29.401 58.801 0.319 6.04 8 40.3 72.0
18 3 3 2 30.893 61.787 0.333 5.41 8 126.2 633.0
19 3 2 3 32.078 64.156 0.345 4.98 16 39.1 111.8
20 2 0 4 32.279 64.558 0.347 4.91 8 89.7 290.8
21 4 2 2 32.345 64.691 0.347 4.89 16 2.8 0.6
22 4 3 1 33.075 66.149 0.354 4.66 16 17.9 22.0
23 5 0 1 33.075 66.149 0.354 4.66 8 16.7 9.5
24 4 1 3 34.896 69.793 0.371 4.17 16 3.2 0.6
25 2 2 4 35.089 70.178 0.373 4.12 8 111.3 375.8
26 5 2 1 35.854 71.709 0.38 3.95 16 24.1 33.8
27 3 1 4 36.456 72.912 0.386 3.83 16 29.1 47.5
28 5 1 2 36.519 73.037 0.386 3.81 16 79.4 353.6
29 4 4 0 36.99 73.981 0.391 3.72 4 68.9 64.9
30 1 0 5 38.424 76.848 0.403 3.48 8 22.1 12.5
31 6 0 0 39.656 79.312 0.414 3.3 4 133.3 215.6
32 4 3 3 40.269 80.537 0.42 3.22 16 29.9 42.2
33 5 0 3 40.269 80.537 0.42 3.22 8 19.5 9.0
34 4 0 4 40.452 80.904 0.421 3.2 8 77.0 139.3
35 2 1 5 41.062 82.124 0.426 3.13 16 10.5 5.1
36 6 1 1 41.183 82.366 0.427 3.12 16 11.1 5.7
37 5 3 2 41.821 83.642 0.433 3.05 16 87.6 344.7
38 6 2 0 42.276 84.551 0.437 3.01 8 93.3 192.7
39 5 2 3 42.881 85.762 0.442 2.96 16 2.1 0.2
40 4 2 4 43.062 86.125 0.443 2.95 16 95.6 396.3
41 6 0 2 43.123 86.245 0.444 2.94 8 0.2 0.0
42 3 0 5 43.667 87.333 0.448 2.91 8 33.9 24.6
43 5 4 1 43.787 87.574 0.449 2.9 16 19.3 15.8
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 1 9.335 18.67 4.74887 354.7 7.9 7.9 5.6
2 2 0 0 12.282 24.564 3.621 4493.8 100.0 100.0 5.6
3 2 1 1 15.516 31.032 2.87944 562.7 12.5 12.5 5.6
4 1 1 2 16.704 33.408 2.67994 2094.4 46.6 46.3 5.7
5 2 2 0 17.508 35.016 2.56043 491.8 10.9 10.9 5.7
6 2 0 2 18.93 37.859 2.37443 447.3 10.0 9.8 5.7
7 3 0 1 19.985 39.971 2.25372 181.4 4.0 4.0 5.7
8 1 0 3 22.487 44.974 2.01396 73.7 1.6 1.6 5.7
9 3 2 1 23.739 47.478 1.91338 80.5 1.8 1.8 5.7
10 3 1 2 24.587 49.174 1.85131 2000.6 44.5 43.5 5.7
11 4 0 0 25.179 50.358 1.8105 563.7 12.5 12.2 5.8
12 4 1 1 27.086 54.171 1.69172 76.6 1.7 1.7 5.8
13 4 2 0 28.403 56.806 1.61936 269.6 6.0 5.8 5.8
14 0 0 4 29.33 58.661 1.5725 45.8 1.0 1.0 5.8
15 4 0 2 29.401 58.801 1.56908 72.0 1.6 1.5 5.8
16 3 3 2 30.893 61.787 1.50023 633.0 14.1 13.5 5.8
17 3 2 3 32.078 64.156 1.45042 111.8 2.5 2.4 5.9
18 2 0 4 32.279 64.558 1.44236 290.8 6.5 6.2 5.9
19 2 2 4 35.089 70.178 1.33997 375.8 8.4 7.9 5.9
20 3 1 4 36.456 72.912 1.29632 47.5 1.1 1.0 6.0
21 5 1 2 36.519 73.037 1.2944 353.6 7.9 7.4 6.0
22 4 4 0 36.99 73.981 1.28022 64.9 1.4 1.4 6.0
23 6 0 0 39.656 79.312 1.207 215.6 4.8 4.5 6.0
24 4 3 3 40.269 80.537 1.1917 51.2 1.1 1.1 6.1
25 4 0 4 40.452 80.904 1.18722 139.3 3.1 2.9 6.1
26 5 3 2 41.821 83.642 1.15518 344.7 7.7 7.1 6.1
27 6 2 0 42.276 84.551 1.14506 192.7 4.3 3.9 6.1
28 4 2 4 43.062 86.125 1.12813 396.3 8.8 8.1 6.1
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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