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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JACOBSITE
4, t-spinel, f-oxospinelides, sf-spinel, s-magnetite
(Mn,Mg,Fe)(Fe,Mg,Mn)(2)O(4)
Cubic * Fd3m Z = 8
*Fd3m
27 .3 .17
Ref.Str.:
Lucchesi S., Russo U., Della Giusta A. (1997)
* Eur. J. Mineral., 9, 31-42
L: $Mg0.129 Mn0.832 Fe2.004 Zn0.007 Al.03 O4$
R: Sample JBS4. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.4956 alpha = 90.0
b = 8.4956 beta = 90.0
c = 8.4956 gamma = 90.0
Unit cell volume (cub. angs.) = 613.17
Molar volume ( cub.cm/mol.) = 46.17
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.125 0.125 0.125 0.0 Mn = 0.7 , Fe = 0.24, Mg = 0.06
2 0.5 0.5 0.5 0.0 Fe = 0.88, Mg = 0.04, Mn = 0.08
3 0.261 0.261 0.261 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.125 0.125 0.125
2 2 0.5 0.5 0.5
3 3 0.261 0.261 0.261
4 1 0.875 0.875 0.875
5 3 0.739 0.739 0.739
6 1 0.375 0.875 0.375
7 1 0.625 0.125 0.625
8 1 0.375 0.375 0.875
9 2 0.0 0.25 0.75
10 2 0.25 0.75 0.0
11 2 0.75 0.0 0.25
12 3 0.239 0.011 0.511
13 3 0.489 0.989 0.761
14 3 0.511 0.239 0.011
15 1 0.625 0.625 0.125
16 1 0.875 0.375 0.375
17 1 0.125 0.625 0.625
18 3 0.761 0.489 0.989
19 3 0.011 0.511 0.239
20 3 0.989 0.761 0.489
21 2 0.0 0.75 0.25
22 2 0.75 0.25 0.0
23 2 0.25 0.0 0.75
24 3 0.239 0.511 0.011
25 3 0.989 0.489 0.761
26 3 0.011 0.239 0.511
27 3 0.761 0.989 0.489
28 3 0.511 0.011 0.239
29 3 0.489 0.761 0.989
30 2 0.25 0.25 0.5
31 2 0.25 0.5 0.25
32 2 0.0 0.5 0.0
33 2 0.75 0.5 0.75
34 2 0.0 0.0 0.5
35 2 0.5 0.25 0.25
36 2 0.5 0.0 0.0
37 2 0.5 0.75 0.75
38 2 0.75 0.75 0.5
39 3 0.489 0.489 0.261
40 3 0.011 0.739 0.011
41 3 0.761 0.261 0.761
42 3 0.511 0.739 0.511
43 3 0.761 0.761 0.261
44 3 0.739 0.011 0.011
45 3 0.261 0.761 0.761
46 3 0.739 0.511 0.511
47 3 0.989 0.989 0.261
48 3 0.011 0.011 0.739
49 3 0.489 0.261 0.489
50 3 0.239 0.739 0.239
51 3 0.989 0.261 0.989
52 3 0.239 0.239 0.739
53 3 0.261 0.489 0.489
54 3 0.739 0.239 0.239
55 3 0.261 0.989 0.989
56 3 0.511 0.511 0.739
X-ray density (g/cm cub.) = 4.91
MU (1/cm) = 156.837 Mass attenuation coefficient (cm**2/g) = 31.962
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn ,Fe ,Mg 2.724 4
2.0012 3
2.0012 3
2.0012 3
2.0012 3
2 Fe ,Mg ,Mn 2.724 6
2.0347 3
2.0347 3
2.0347 3
2.0347 3
2.0347 3
2.0347 3
3 O 3.264 9
3.0095 3
3.0095 3
3.0095 3
3.0095 3
3.0095 3
3.0095 3
2.7393 3
2.7393 3
2.7393 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 10.507 21.014 0.102 57.23 8 83.2 843.0
2 2 2 0 17.325 34.65 0.166 19.81 12 162.0 1659.0
3 3 1 0 19.447 38.895 0.186 15.36 24 0.0 0.0
4 1 1 3 20.438 40.876 0.195 13.76 24 257.6 5826.8
5 2 2 2 21.39 42.78 0.204 12.42 8 137.8 502.1
6 4 0 0 24.907 49.813 0.235 8.8 6 308.9 1340.5
7 3 3 1 27.318 54.636 0.257 7.13 24 21.1 20.2
8 2 2 4 31.05 62.1 0.288 5.35 24 124.6 530.4
9 1 1 5 33.167 66.333 0.306 4.63 24 246.2 1793.7
10 3 3 3 33.167 66.333 0.306 4.63 8 177.6 311.1
11 4 4 0 36.554 73.108 0.333 3.81 12 471.2 2696.4
12 5 3 0 37.873 75.746 0.343 3.57 24 0.0 0.0
13 5 3 1 38.526 77.053 0.348 3.46 48 50.1 110.7
14 4 4 2 39.176 78.353 0.353 3.36 24 8.2 1.4
15 6 2 0 41.75 83.5 0.372 3.06 24 102.4 204.9
16 3 3 5 43.662 87.324 0.386 2.91 24 183.3 623.6
17 2 2 6 44.297 88.595 0.39 2.87 24 131.0 314.2
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 10.507 21.014 4.90494 843.0 14.5 14.7 5.6
2 2 2 0 17.325 34.65 3.00365 1659.0 28.5 28.6 5.7
3 1 1 3 20.438 40.876 2.56152 5826.8 100.0 100.0 5.7
4 2 2 2 21.39 42.78 2.45247 502.1 8.6 8.6 5.7
5 4 0 0 24.907 49.813 2.1239 1340.5 23.0 22.8 5.7
6 2 2 4 31.05 62.1 1.73416 530.4 9.1 8.9 5.8
7 1 1 5 33.167 66.333 1.63498 2104.8 36.1 34.9 5.9
8 4 4 0 36.554 73.108 1.50182 2696.4 46.3 44.2 6.0
9 5 3 1 38.526 77.053 1.43602 110.7 1.9 1.8 6.0
10 6 2 0 41.75 83.5 1.34327 204.9 3.5 3.3 6.1
11 3 3 5 43.662 87.324 1.29557 623.6 10.7 9.9 6.2
12 2 2 6 44.297 88.595 1.28076 314.2 5.4 5.0 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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