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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HEMATITE
2, t-corundum, f-corundum, g-corundum
Fe(2)O(3)
Hexagonal R 3(-)c Z = 6
R =0.0179 NR =324
11 .4 .1994
Ref.Str.:
Antipin M.Iu., Tsirelson V.G., Flugge M.P., Gerr R.G.,
Struchkov Iu.T., Ozerov R.P. (1985)
* Dokl. Akad. Nauk SSSR, 281, 4, 854-857
Reserv:
B(ij) see in original S.O.L.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.0342 alpha = 90.0
b = 5.0342 beta = 90.0
c = 13.7483 gamma = 120.0
Unit cell volume (cub. angs.) = 301.75
Molar volume ( cub.cm/mol.) = 30.29
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.3553 0.0 Fe = 1.00
2 0.6942 0.0 0.25 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.3553
2 2 0.6942 0.0 0.25
3 2 0.0 0.6942 0.25
4 2 0.3058 0.3058 0.25
5 1 0.6667 0.3333 0.6886
6 1 0.3333 0.6667 0.022
7 2 0.6667 0.0275 0.5833
8 2 0.6391 0.9725 0.9167
9 2 0.9725 0.6391 0.5833
10 2 0.0275 0.6667 0.9167
11 2 0.3609 0.3333 0.5833
12 2 0.3333 0.3608 0.9167
13 1 0.0 0.0 0.8553
14 2 0.6942 0.6942 0.75
15 2 0.0 0.3058 0.75
16 2 0.3058 0.0 0.75
17 1 0.6667 0.3333 0.1886
18 1 0.3333 0.6667 0.522
19 2 0.6667 0.6391 0.0833
20 2 0.6391 0.6667 0.4167
21 2 0.9725 0.3333 0.0833
22 2 0.0275 0.3609 0.4167
23 2 0.3609 0.0275 0.0833
24 2 0.3333 0.9725 0.4167
25 1 0.0 0.0 0.6447
26 1 0.3333 0.6667 0.3114
27 1 0.6667 0.3333 0.978
28 1 0.0 0.0 0.1447
29 1 0.3333 0.6667 0.8114
30 1 0.6667 0.3333 0.478
X-ray density (g/cm cub.) = 5.27
MU (1/cm) = 222.863 Mass attenuation coefficient (cm**2/g) = 42.28
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.1132 2
2.1133 2
2.1133 2
1.9441 2
1.9441 2
1.944 2
2 O 3.264 12
3.0336 2
2.6665 2
3.0337 2
2.6665 2
3.0336 2
3.0337 2
2.8842 2
2.7708 2
2.771 2
2.884 2
2.8842 2
2.8841 2
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 0 -2 14.061 28.121 0.136 31.05 6 78.3 1254.6
2 1 0 4 19.353 38.706 0.185 15.53 6 206.0 4343.3
3 1 1 0 20.815 41.63 0.199 13.21 6 192.0 3206.3
4 0 0 6 22.977 45.954 0.218 10.57 2 61.9 89.1
5 1 1 3 23.918 47.836 0.227 9.65 12 78.4 782.4
6 2 0 2 25.497 50.994 0.241 8.35 6 39.2 84.6
7 2 0 -4 29.071 58.142 0.272 6.2 6 200.6 1643.5
8 1 1 6 31.862 63.724 0.295 5.05 12 173.4 2001.8
9 2 1 1 33.141 66.281 0.306 4.64 12 19.0 22.2
10 2 1 -2 33.931 67.861 0.312 4.42 12 42.5 105.1
11 1 0 -8 34.018 68.036 0.313 4.39 6 115.0 382.7
12 2 1 4 37.011 74.022 0.336 3.72 12 170.2 1419.6
13 3 0 0 37.988 75.975 0.344 3.55 6 243.2 1382.0
14 2 1 -5 39.259 78.517 0.354 3.35 12 16.3 11.8
15 2 0 8 41.512 83.023 0.37 3.09 6 86.0 150.2
16 1 0 10 43.014 86.028 0.381 2.95 6 168.6 553.1
17 1 1 9 43.23 86.46 0.383 2.94 12 47.8 88.6
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 0 2 14.061 28.121 3.68171 1254.6 28.9 29.2 5.6
2 1 0 4 19.353 38.706 2.69915 4343.3 100.0 100.0 5.7
3 1 1 0 20.815 41.63 2.5171 3206.3 73.8 73.6 5.7
4 0 0 6 22.977 45.954 2.29138 89.1 2.1 2.0 5.7
5 1 1 3 23.918 47.836 2.20622 782.4 18.0 17.8 5.7
6 2 0 2 25.497 50.994 2.0779 84.6 1.9 1.9 5.8
7 2 0 4 29.071 58.142 1.84086 1643.5 37.8 37.0 5.8
8 1 1 6 31.862 63.724 1.69444 2001.8 46.1 44.7 5.9
9 2 1 2 33.931 67.861 1.60243 105.1 2.4 2.3 5.9
10 1 0 8 34.018 68.036 1.59881 382.7 8.8 8.5 5.9
11 2 1 4 37.011 74.022 1.48589 1419.6 32.7 31.1 6.0
12 3 0 0 37.988 75.975 1.45325 1382.0 31.8 30.2 6.0
13 2 0 8 41.512 83.023 1.34958 150.2 3.5 3.2 6.1
14 1 0 10 43.014 86.028 1.31118 553.1 12.7 11.8 6.1
15 1 1 9 43.23 86.46 1.30591 88.6 2.0 1.9 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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