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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DAUBREELITE
2, t-spinel, syn, f-sulfospinelides, g-daubreelite
FeCr(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, 543-555
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.995 alpha = 90.0
b = 9.995 beta = 90.0
c = 9.995 gamma = 90.0
Unit cell volume (cub. angs.) = 998.5
Molar volume ( cub.cm/mol.) = 75.18
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 Fe = 1.00
2 0.625 0.625 0.625 0.0 Cr = 1.00
3 0.385 0.385 0.385 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 0.385 0.385 0.385
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 0.365 0.135 0.635
11 3 0.615 0.115 0.885
12 3 0.635 0.365 0.135
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 0.365 0.635 0.135
19 3 0.115 0.615 0.885
20 3 0.135 0.365 0.635
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 0.615 0.615 0.385
33 3 0.135 0.865 0.135
34 3 0.885 0.385 0.885
35 3 0.635 0.865 0.635
36 3 0.885 0.885 0.385
37 3 0.865 0.135 0.135
38 3 0.385 0.885 0.885
39 3 0.865 0.635 0.635
40 3 0.115 0.115 0.385
41 3 0.385 0.615 0.615
42 3 0.615 0.385 0.615
43 3 0.135 0.635 0.365
44 3 0.865 0.365 0.365
45 3 0.115 0.385 0.115
46 3 0.885 0.615 0.115
47 3 0.365 0.365 0.865
48 3 0.635 0.635 0.865
49 3 0.615 0.885 0.115
50 3 0.385 0.115 0.115
51 3 0.365 0.865 0.365
52 3 0.635 0.135 0.365
53 3 0.865 0.865 0.865
54 3 0.135 0.135 0.865
55 3 0.885 0.115 0.615
56 3 0.115 0.885 0.615
X-ray density (g/cm cub.) = 3.83
MU (1/cm) = 798.134 Mass attenuation coefficient (cm**2/g) = 208.312
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.144 4
2.3371 3
2.3371 3
2.3371 3
2.3371 3
2 Cr 3.18 6
2.403 3
2.403 3
2.403 3
2.403 3
2.403 3
2.403 3
3 S 4.368 12
3.5394 3
3.5394 3
3.5394 3
3.5394 3
3.2511 3
3.8165 3
3.2511 3
3.2511 3
3.5394 3
3.8165 3
3.8165 3
3.5394 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 8.917 17.834 0.087 80.31 8 85.1 466.4
2 2 2 0 14.662 29.324 0.141 28.4 12 183.5 1151.2
3 1 1 3 17.266 34.532 0.166 19.95 24 263.4 3331.8
4 2 2 2 18.06 36.119 0.173 18.09 8 63.7 58.8
5 4 0 0 20.975 41.95 0.2 12.98 6 476.1 1770.7
6 3 3 1 22.96 45.919 0.218 10.59 24 20.7 10.9
7 4 2 0 23.592 47.183 0.224 9.96 24 0.0 0.0
8 2 2 4 26.003 52.005 0.245 7.98 24 143.3 394.7
9 1 1 5 27.711 55.421 0.26 6.91 24 298.6 1482.1
10 3 3 3 27.711 55.421 0.26 6.91 8 146.5 118.9
11 4 4 0 30.413 60.827 0.283 5.6 12 665.7 2987.1
12 5 3 1 31.967 63.934 0.296 5.02 48 51.5 64.0
13 4 4 2 32.476 64.952 0.3 4.85 24 17.7 3.7
14 6 2 0 34.471 68.942 0.316 4.28 24 116.9 140.7
15 3 3 5 35.932 71.865 0.328 3.93 24 197.2 368.1
16 2 2 6 36.414 72.828 0.332 3.83 24 27.4 6.9
17 4 4 4 38.317 76.634 0.347 3.49 8 339.6 323.3
18 1 1 7 39.724 79.448 0.357 3.29 24 19.9 3.1
19 5 5 1 39.724 79.448 0.357 3.29 24 107.7 91.8
20 6 4 0 40.19 80.38 0.361 3.23 24 0.0 0.0
21 6 4 2 42.043 84.086 0.374 3.03 48 127.9 238.8
22 5 5 3 43.424 86.848 0.384 2.92 24 231.5 377.1
23 7 3 1 43.424 86.848 0.384 2.92 48 114.2 183.5
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 8.917 17.834 5.77062 466.4 14.0 14.2 5.6
2 2 2 0 14.662 29.324 3.53377 1151.2 34.6 34.7 5.6
3 1 1 3 17.266 34.532 3.01361 3331.8 100.0 100.0 5.7
4 2 2 2 18.06 36.119 2.88531 58.8 1.8 1.8 5.7
5 4 0 0 20.975 41.95 2.49875 1770.7 53.1 52.8 5.7
6 2 2 4 26.003 52.005 2.04022 394.7 11.8 11.6 5.8
7 1 1 5 27.711 55.421 1.92354 1601.0 48.1 47.0 5.8
8 4 4 0 30.413 60.827 1.76688 2987.1 89.7 86.9 5.8
9 5 3 1 31.967 63.934 1.68946 64.0 1.9 1.9 5.9
10 6 2 0 34.471 68.942 1.58035 140.7 4.2 4.0 5.9
11 3 3 5 35.932 71.865 1.52422 368.1 11.0 10.5 5.9
12 4 4 4 38.317 76.634 1.44265 323.3 9.7 9.1 6.0
13 5 5 1 39.724 79.448 1.39958 95.0 2.9 2.7 6.0
14 6 4 2 42.043 84.086 1.33564 238.8 7.2 6.6 6.1
15 5 5 3 43.424 86.848 1.30124 560.6 16.8 15.5 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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