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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TREVORITE
3, td-spinel invers, syn, f-oxospinelides, sf-spinel, s-magnetite, DF
(Ni,Fe)Fe(2)O(4)
Cubic F d3m Z = 8
Fd3m
29 .1 .15
Ref.Str.:
Blesa M.C., Amador U., Moran E., Menendez N., Tornero J.D.,
Rodriguez-Carvajal J. (1993) * Solid State Ionics, 63 429-436
L: $Ni1.43 Fe1.7 O4$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.3473 alpha = 90.0
b = 8.3473 beta = 90.0
c = 8.3473 gamma = 90.0
Unit cell volume (cub. angs.) = 581.62
Molar volume ( cub.cm/mol.) = 43.79
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.625 0.625 0.625 0.0 Fe = 0.41, Ni = 0.6
2 0.0 0.0 0.0 0.0 Fe = 0.89, Fe = 0.0
3 0.125 0.125 0.125 0.0 Ni = 0.12, Ni = 0.0
4 0.3798 0.3798 0.3798 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.625 0.625 0.625
2 2 0.0 0.0 0.0
3 3 0.125 0.125 0.125
4 4 0.3798 0.3798 0.3798
5 1 0.125 0.375 0.875
6 1 0.375 0.875 0.125
7 1 0.875 0.125 0.375
8 2 0.75 0.75 0.25
9 2 0.0 0.5 0.5
10 2 0.25 0.75 0.75
11 3 0.625 0.875 0.375
12 3 0.875 0.375 0.625
13 3 0.375 0.625 0.875
14 4 0.3702 0.1298 0.6298
15 4 0.6202 0.1202 0.8798
16 4 0.6298 0.3702 0.1298
17 1 0.125 0.875 0.375
18 1 0.875 0.375 0.125
19 1 0.375 0.125 0.875
20 2 0.75 0.25 0.75
21 2 0.5 0.0 0.5
22 3 0.625 0.375 0.875
23 3 0.375 0.875 0.625
24 3 0.875 0.625 0.375
25 4 0.3702 0.6298 0.1298
26 4 0.1202 0.6202 0.8798
27 4 0.1298 0.3702 0.6298
28 1 0.375 0.375 0.625
29 1 0.375 0.625 0.375
30 1 0.125 0.625 0.125
31 1 0.875 0.625 0.875
32 1 0.125 0.125 0.625
33 1 0.625 0.375 0.375
34 1 0.625 0.125 0.125
35 1 0.625 0.875 0.875
36 1 0.875 0.875 0.625
37 2 0.25 0.25 0.25
38 2 0.5 0.5 0.0
39 3 0.875 0.875 0.125
40 3 0.875 0.125 0.875
41 3 0.625 0.125 0.625
42 3 0.375 0.125 0.375
43 3 0.625 0.625 0.125
44 3 0.125 0.875 0.875
45 3 0.125 0.625 0.625
46 3 0.125 0.375 0.375
47 3 0.375 0.375 0.125
48 4 0.6202 0.6202 0.3798
49 4 0.1298 0.8702 0.1298
50 4 0.8798 0.3798 0.8798
51 4 0.6298 0.8702 0.6298
52 4 0.8798 0.8798 0.3798
53 4 0.8702 0.1298 0.1298
54 4 0.3798 0.8798 0.8798
55 4 0.8702 0.6298 0.6298
56 4 0.1202 0.1202 0.3798
57 4 0.3798 0.6202 0.6202
58 4 0.6202 0.3798 0.6202
59 4 0.1298 0.6298 0.3702
60 4 0.8702 0.3702 0.3702
61 4 0.1202 0.3798 0.1202
62 4 0.8798 0.6202 0.1202
63 4 0.3702 0.3702 0.8702
64 4 0.6298 0.6298 0.8702
65 4 0.6202 0.8798 0.1202
66 4 0.3798 0.1202 0.1202
67 4 0.3702 0.8702 0.3702
68 4 0.6298 0.1298 0.3702
69 4 0.8702 0.8702 0.8702
70 4 0.1298 0.1298 0.8702
71 4 0.8798 0.1202 0.6202
72 4 0.1202 0.8798 0.6202
X-ray density (g/cm cub.) = 5.55
MU (1/cm) = 275.588 Mass attenuation coefficient (cm**2/g) = 49.695
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Ni 2.592 6
2.0475 4
2.0475 4
2.0475 4
2.0475 4
2.0475 4
2.0475 4
2 Fe ,Fe 2.592 4
1.8766 4
1.8766 4
1.8766 4
1.8766 4
3 Ni ,Ni 2.52 6
2.1276 4
2.1276 4
2.1276 4
2.1276 4
2.1276 4
2.1276 4
4 O 3.264 12
2.9523 4
2.9523 4
2.9523 4
2.9523 4
2.8379 4
3.0645 4
2.8379 4
2.8379 4
2.9523 4
3.0645 4
3.0645 4
2.9523 4
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 10.696 21.392 0.104 55.16 8 65.7 563.8
2 2 2 0 17.643 35.286 0.169 19.04 12 151.1 1540.9
3 1 1 3 20.818 41.635 0.199 13.2 24 247.8 5752.7
4 2 2 2 21.79 43.579 0.207 11.92 8 203.6 1168.1
5 4 0 0 25.38 50.76 0.24 8.44 6 383.4 2199.1
6 3 3 1 27.845 55.69 0.261 6.83 24 32.7 51.7
7 4 2 0 28.634 57.268 0.268 6.41 24 0.0 0.0
8 2 2 4 31.665 63.33 0.293 5.12 24 120.2 525.4
9 1 1 5 33.835 67.669 0.311 4.44 24 218.6 1506.3
10 3 3 3 33.835 67.669 0.311 4.44 8 188.3 372.7
11 4 4 0 37.313 74.625 0.339 3.66 12 525.0 3580.8
12 5 3 1 39.341 78.683 0.354 3.34 48 42.2 84.5
13 4 4 2 40.011 80.022 0.359 3.25 24 1.6 0.1
14 6 2 0 42.665 85.33 0.379 2.98 24 101.5 217.8
15 3 3 5 44.641 89.283 0.393 2.85 24 174.7 616.4
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 10.696 21.392 4.81932 563.8 9.8 10.0 5.6
2 2 2 0 17.643 35.286 2.95122 1540.9 26.8 27.0 5.7
3 1 1 3 20.818 41.635 2.51681 5752.7 100.0 100.0 5.7
4 2 2 2 21.79 43.579 2.40966 1168.1 20.3 20.3 5.7
5 4 0 0 25.38 50.76 2.08682 2199.1 38.2 37.8 5.8
6 2 2 4 31.665 63.33 1.70389 525.4 9.1 8.9 5.9
7 1 1 5 33.835 67.669 1.60644 1879.1 32.7 31.5 5.9
8 4 4 0 37.313 74.625 1.47561 3580.8 62.2 59.3 6.0
9 5 3 1 39.341 78.683 1.41095 84.5 1.5 1.4 6.0
10 6 2 0 42.665 85.33 1.31982 217.8 3.8 3.5 6.1
11 3 3 5 44.641 89.283 1.27295 616.4 10.7 9.9 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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