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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JACOBSITE
3, 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: $Mg0.475 Mn0.446 Fe2.068 Zn0.006 Ti0.002 O4$
R: Sample JBS3. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.4454 alpha = 90.0
b = 8.4454 beta = 90.0
c = 8.4454 gamma = 90.0
Unit cell volume (cub. angs.) = 602.37
Molar volume ( cub.cm/mol.) = 45.35
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 = 0.4 , Fe = 0.57, Mg = 0.03
2 0.5 0.5 0.5 0.0 Fe = 0.75, Mg = 0.23, Mn = 0.03
3 0.2586 0.2586 0.2586 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 0.2586 0.2586 0.2586
4 1 0.875 0.875 0.875
5 3 0.7414 0.7414 0.7414
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 0.2414 0.0086 0.5086
13 3 0.4914 0.9914 0.7586
14 3 0.5086 0.2414 0.0086
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 0.7586 0.4914 0.9914
19 3 0.0086 0.5086 0.2414
20 3 0.9914 0.7586 0.4914
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 0.2414 0.5086 0.0086
25 3 0.9914 0.4914 0.7586
26 3 0.0086 0.2414 0.5086
27 3 0.7586 0.9914 0.4914
28 3 0.5086 0.0086 0.2414
29 3 0.4914 0.7586 0.9914
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 0.4914 0.4914 0.2586
40 3 0.0086 0.7414 0.0086
41 3 0.7586 0.2586 0.7586
42 3 0.5086 0.7414 0.5086
43 3 0.7586 0.7586 0.2586
44 3 0.7414 0.0086 0.0086
45 3 0.2586 0.7586 0.7586
46 3 0.7414 0.5086 0.5086
47 3 0.9914 0.9914 0.2586
48 3 0.0086 0.0086 0.7414
49 3 0.4914 0.2586 0.4914
50 3 0.2414 0.7414 0.2414
51 3 0.9914 0.2586 0.9914
52 3 0.2414 0.2414 0.7414
53 3 0.2586 0.4914 0.4914
54 3 0.7414 0.2414 0.2414
55 3 0.2586 0.9914 0.9914
56 3 0.5086 0.5086 0.7414
X-ray density (g/cm cub.) = 4.76
MU (1/cm) = 174.685 Mass attenuation coefficient (cm**2/g) = 36.667
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
1.9549 3
1.9549 3
1.9549 3
1.9549 3
2 Fe ,Mg ,Mn 2.724 6
2.041 3
2.041 3
2.041 3
2.041 3
2.041 3
2.041 3
3 O 3.264 12
2.9895 3
2.9895 3
2.9895 3
2.9895 3
2.9895 3
2.9895 3
2.7795 3
3.1923 3
2.7795 3
3.1923 3
2.7795 3
3.1923 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 10.57 21.141 0.103 56.53 8 55.4 382.3
2 2 2 0 17.431 34.863 0.167 19.54 12 165.2 1764.5
3 3 1 0 19.568 39.135 0.187 15.15 24 0.0 0.0
4 1 1 3 20.565 41.13 0.196 13.57 24 245.5 5410.0
5 2 2 2 21.524 43.047 0.205 12.25 8 103.7 290.4
6 4 0 0 25.065 50.13 0.237 8.68 6 275.3 1087.9
7 3 3 1 27.494 54.988 0.258 7.03 24 8.5 3.4
8 2 2 4 31.256 62.511 0.29 5.27 24 129.4 583.4
9 1 1 5 33.39 66.779 0.308 4.57 24 229.0 1584.6
10 3 3 3 33.39 66.779 0.308 4.57 8 174.7 307.4
11 4 4 0 36.807 73.614 0.335 3.76 12 451.5 2532.6
12 5 3 0 38.138 76.277 0.345 3.52 24 0.0 0.0
13 5 3 1 38.798 77.596 0.35 3.42 48 33.0 49.1
14 4 4 2 39.455 78.909 0.355 3.33 24 5.1 0.6
15 6 2 0 42.055 84.109 0.374 3.03 24 107.8 233.1
16 3 3 5 43.988 87.975 0.388 2.89 24 173.9 577.1
17 2 2 6 44.631 89.261 0.393 2.85 24 104.7 206.5
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 10.57 21.141 4.87595 382.3 7.1 7.2 5.6
2 2 2 0 17.431 34.863 2.9859 1764.5 32.6 32.8 5.7
3 1 1 3 20.565 41.13 2.54638 5410.0 100.0 100.0 5.7
4 2 2 2 21.524 43.047 2.43798 290.4 5.4 5.4 5.7
5 4 0 0 25.065 50.13 2.11135 1087.9 20.1 19.9 5.7
6 2 2 4 31.256 62.511 1.72391 583.4 10.8 10.5 5.8
7 1 1 5 33.39 66.779 1.62532 1892.0 35.0 33.8 5.9
8 4 4 0 36.807 73.614 1.49295 2532.6 46.8 44.7 6.0
9 6 2 0 42.055 84.109 1.33534 233.1 4.3 4.0 6.1
10 3 3 5 43.988 87.975 1.28791 577.1 10.7 9.8 6.2
11 2 2 6 44.631 89.261 1.27319 206.5 3.8 3.5 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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