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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HERCYNITE
11, t-normal spinel, f-oxospinelides, sf-spinel, s-spinel
(Fe,Mg,Al)Al(2)O(4)
Cubic * Fd3m Z = 8
*Fd3m
9 .2 .17
Ref.Str.:
Lavina B., Cesare B., Alvarez-Valero A.M., Uchida H., Downs R.T.,
Koneva A., Dera P. (2009)
* Amer. Mineral., 94, 657-665
L: $Fe2+0.786 Fe3+0.052 Al1.944 Mg0.206 Ti0.008 V0.004 O4$
R: Locality - the Anga metamorphic complex,
Lake Baikal, Russia. Sample 441B. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.1451 alpha = 90.0
b = 8.1451 beta = 90.0
c = 8.1451 gamma = 90.0
Unit cell volume (cub. angs.) = 540.37
Molar volume ( cub.cm/mol.) = 40.69
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 Fe = 0.78, Al = 0.11, Mg = 0.11
2 0.5 0.5 0.5 0.0 Al = 0.92, Fe = 0.03, Mg = 0.05, Ti = 0.01
3 0.2646 0.2646 0.2646 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 0.2646 0.2646 0.2646
4 1 0.875 0.875 0.875
5 3 0.7354 0.7354 0.7354
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 0.2354 0.0146 0.5146
13 3 0.4854 0.9854 0.7646
14 3 0.5146 0.2354 0.0146
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 0.7646 0.4854 0.9854
19 3 0.0146 0.5146 0.2354
20 3 0.9854 0.7646 0.4854
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 0.2354 0.5146 0.0146
25 3 0.9854 0.4854 0.7646
26 3 0.0146 0.2354 0.5146
27 3 0.7646 0.9854 0.4854
28 3 0.5146 0.0146 0.2354
29 3 0.4854 0.7646 0.9854
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 0.4854 0.4854 0.2646
40 3 0.0146 0.7354 0.0146
41 3 0.7646 0.2646 0.7646
42 3 0.5146 0.7354 0.5146
43 3 0.7646 0.7646 0.2646
44 3 0.7354 0.0146 0.0146
45 3 0.2646 0.7646 0.7646
46 3 0.7354 0.5146 0.5146
47 3 0.9854 0.9854 0.2646
48 3 0.0146 0.0146 0.7354
49 3 0.4854 0.2646 0.4854
50 3 0.2354 0.7354 0.2354
51 3 0.9854 0.2646 0.9854
52 3 0.2354 0.2354 0.7354
53 3 0.2646 0.4854 0.4854
54 3 0.7354 0.2354 0.2354
55 3 0.2646 0.9854 0.9854
56 3 0.5146 0.5146 0.7354
X-ray density (g/cm cub.) = 4.15
MU (1/cm) = 196.814 Mass attenuation coefficient (cm**2/g) = 47.435
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Al ,Mg 2.592 4
1.97 3
1.97 3
1.97 3
1.97 3
2 Al ,Fe ,Mg ,Ti 2.592 6
1.9244 3
1.9244 3
1.9244 3
1.9244 3
1.9244 3
1.9244 3
3 O 3.264 12
2.8896 3
2.8896 3
2.8896 3
2.8896 3
2.8896 3
2.8896 3
2.5425 3
3.217 3
2.5425 3
3.217 3
2.5425 3
3.217 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 10.965 21.93 0.106 52.38 8 6.1 5.4
2 2 2 0 18.096 36.191 0.174 18.01 12 153.8 1750.3
3 3 1 0 20.32 40.641 0.194 13.93 24 0.0 0.0
4 1 1 3 21.359 42.719 0.204 12.46 24 165.9 2819.9
5 2 2 2 22.359 44.719 0.213 11.24 8 15.7 7.6
6 4 0 0 26.057 52.114 0.246 7.94 6 156.8 401.4
7 3 3 1 28.599 57.198 0.268 6.43 24 51.4 139.7
8 2 2 4 32.547 65.093 0.301 4.83 24 113.8 513.3
9 1 1 5 34.793 69.587 0.319 4.19 24 181.2 1132.6
10 3 3 3 34.793 69.587 0.319 4.19 8 96.0 105.9
11 4 4 0 38.405 76.809 0.347 3.48 12 327.2 1531.1
12 5 3 0 39.816 79.633 0.358 3.28 24 0.0 0.0
13 5 3 1 40.517 81.035 0.363 3.19 48 1.6 0.1
14 4 4 2 41.216 82.431 0.368 3.12 24 13.4 4.6
15 6 2 0 43.99 87.98 0.388 2.88 24 90.4 193.8
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 2 2 0 18.096 36.191 2.87973 1750.3 62.1 62.5 5.7
2 1 1 3 21.359 42.719 2.45584 2819.9 100.0 100.0 5.7
3 4 0 0 26.057 52.114 2.03627 401.4 14.2 14.1 5.8
4 3 3 1 28.599 57.198 1.86861 139.7 5.0 4.9 5.8
5 2 2 4 32.547 65.093 1.66261 513.3 18.2 17.7 5.9
6 1 1 5 34.793 69.587 1.56753 1238.5 43.9 42.3 5.9
7 4 4 0 38.405 76.809 1.43986 1531.1 54.3 51.6 6.0
8 6 2 0 43.99 87.98 1.28785 193.8 6.9 6.4 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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