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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MAGHEMITE
1, gamma, f-corundum, s-maghemite, DN
Fe(2)O(3)
Cubic P 4(3)32 Z = 8
P4(3)32
31 .3 .1904
Ref.Str.:
Shmakova A.N., Kryukova G.N. et al. (1995)
* J. Appl. Crystallogr., 28, 141-145
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.342 alpha = 90.0
b = 8.342 beta = 90.0
c = 8.342 gamma = 90.0
Unit cell volume (cub. angs.) = 580.51
Molar volume ( cub.cm/mol.) = 43.71
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9975 0.9975 0.9975 0.0 Fe = 1.00
2 0.8684 0.6184 0.875 0.0 Fe = 1.00
3 0.375 0.125 0.875 0.0 Fe = 0.33, Fe = 0.0
4 0.389 0.389 0.389 0.0 O = 1.00
5 0.377 0.368 0.865 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9975 0.9975 0.9975
2 2 0.8684 0.6184 0.875
3 3 0.375 0.125 0.875
4 4 0.389 0.389 0.389
5 5 0.377 0.368 0.865
6 1 0.7525 0.2475 0.7475
7 1 0.5025 0.0025 0.4975
8 1 0.7475 0.7525 0.2475
9 2 0.1316 0.1184 0.625
10 2 0.6316 0.3816 0.375
11 2 0.3684 0.8816 0.125
12 3 0.625 0.625 0.625
13 3 0.125 0.875 0.375
14 3 0.875 0.375 0.125
15 4 0.361 0.639 0.139
16 4 0.111 0.611 0.889
17 4 0.139 0.361 0.639
18 5 0.382 0.627 0.615
19 5 0.123 0.632 0.365
20 5 0.118 0.373 0.115
21 1 0.0025 0.4975 0.5025
22 4 0.611 0.889 0.111
23 5 0.623 0.868 0.635
24 1 0.2475 0.7475 0.7525
25 1 0.4975 0.5025 0.0025
26 1 0.2525 0.2525 0.2525
27 4 0.639 0.139 0.361
28 4 0.889 0.111 0.611
29 4 0.861 0.861 0.861
30 5 0.618 0.127 0.885
31 5 0.877 0.132 0.135
32 5 0.882 0.873 0.385
33 2 0.6184 0.875 0.8684
34 2 0.875 0.8684 0.6184
35 5 0.368 0.865 0.377
36 5 0.865 0.377 0.368
37 2 0.1184 0.625 0.1316
38 2 0.625 0.1316 0.1184
39 2 0.3816 0.375 0.6316
40 2 0.375 0.6316 0.3816
41 2 0.8816 0.125 0.3684
42 2 0.125 0.3684 0.8816
43 5 0.627 0.615 0.382
44 5 0.615 0.382 0.627
45 5 0.632 0.365 0.123
46 5 0.365 0.123 0.632
47 5 0.373 0.115 0.118
48 5 0.115 0.118 0.373
49 5 0.868 0.635 0.623
50 5 0.635 0.623 0.868
51 5 0.127 0.885 0.618
52 5 0.885 0.618 0.127
53 5 0.132 0.135 0.877
54 5 0.135 0.877 0.132
55 5 0.873 0.385 0.882
56 5 0.385 0.882 0.873
X-ray density (g/cm cub.) = 4.87
MU (1/cm) = 205.83 Mass attenuation coefficient (cm**2/g) = 42.276
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 4
1.9723 4
1.8934 5
1.8934 5
1.8934 5
2 Fe 2.592 6
2.0281 4
2.0281 4
2.1067 5
1.9483 5
2.1067 5
1.9483 5
3 Fe ,Fe 2.592 6
2.0289 5
2.0289 5
2.0289 5
2.0289 5
2.0289 5
2.0289 5
4 O 3.264 12
2.9586 4
2.9586 4
2.7385 5
3.0122 5
3.2176 5
2.9586 4
2.7385 5
2.7385 5
3.0122 5
3.0122 5
3.2176 5
3.2176 5
5 O 3.264 12
3.2176 4
3.0122 4
2.7385 4
3.0032 5
3.0032 5
2.8481 5
2.8102 5
3.0262 5
2.8222 5
2.9849 5
3.0262 5
2.8222 5
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 0 8.722 17.444 0.085 84.04 12 23.8 169.1
2 1 1 1 10.703 21.406 0.104 55.08 8 38.8 197.3
3 2 1 0 13.872 27.745 0.134 31.95 24 44.0 439.6
4 1 1 2 15.227 30.454 0.147 26.19 24 34.0 215.5
5 2 2 0 17.654 35.309 0.17 19.01 12 169.9 1954.6
6 2 2 1 18.764 37.528 0.18 16.63 24 15.8 29.7
7 3 1 0 19.82 39.641 0.19 14.73 24 39.4 163.0
8 1 1 3 20.831 41.663 0.199 13.18 24 242.7 5527.9
9 2 2 2 21.804 43.608 0.208 11.9 8 89.7 227.2
10 3 2 0 22.743 45.486 0.216 10.82 24 27.9 60.1
11 3 2 1 23.653 47.306 0.224 9.9 48 22.8 73.2
12 4 0 0 25.397 50.795 0.24 8.42 6 252.4 955.1
13 2 2 3 26.238 52.475 0.247 7.82 24 5.9 1.9
14 4 1 0 26.238 52.475 0.247 7.82 24 15.2 12.8
15 1 1 4 27.059 54.118 0.254 7.29 24 11.4 6.7
16 3 3 0 27.059 54.118 0.254 7.29 12 39.9 41.4
17 3 3 1 27.864 55.728 0.261 6.82 24 0.6 0.0
18 4 2 0 28.654 57.308 0.268 6.4 24 0.1 0.0
19 4 2 1 29.43 58.86 0.275 6.03 48 38.6 127.8
20 3 3 2 30.194 60.387 0.281 5.69 24 13.0 6.9
21 2 2 4 31.688 63.375 0.294 5.11 24 134.5 659.0
22 4 3 0 32.42 64.84 0.3 4.87 24 21.5 16.1
23 4 3 1 33.143 66.287 0.306 4.64 48 25.6 43.2
24 5 1 0 33.143 66.287 0.306 4.64 24 7.2 1.7
25 1 1 5 33.859 67.718 0.311 4.44 24 218.9 1513.8
26 3 3 3 33.859 67.718 0.311 4.44 8 173.7 317.7
27 4 3 2 35.269 70.538 0.323 4.08 48 21.2 26.1
28 5 2 0 35.269 70.538 0.323 4.08 24 42.6 52.7
29 5 2 1 35.965 71.93 0.328 3.93 48 33.3 61.9
30 4 4 0 37.34 74.681 0.339 3.66 12 437.0 2486.9
31 2 2 5 38.021 76.042 0.344 3.54 24 8.3 1.7
32 4 4 1 38.021 76.042 0.344 3.54 24 27.9 19.7
33 3 3 4 38.698 77.396 0.349 3.43 24 42.4 43.9
34 5 3 0 38.698 77.396 0.349 3.43 24 16.7 6.8
35 5 3 1 39.371 78.743 0.355 3.34 48 21.5 22.0
36 4 4 2 40.041 80.083 0.36 3.25 24 5.4 0.7
37 6 1 0 40.709 81.418 0.365 3.17 24 35.0 27.6
38 1 1 6 41.374 82.748 0.369 3.1 24 23.7 12.4
39 5 3 2 41.374 82.748 0.369 3.1 48 24.5 26.4
40 6 2 0 42.699 85.397 0.379 2.98 24 113.1 271.5
41 4 4 3 43.359 86.718 0.384 2.93 24 15.7 5.1
42 5 4 0 43.359 86.718 0.384 2.93 24 18.0 6.8
43 6 2 1 43.359 86.718 0.384 2.93 48 16.6 11.4
44 5 4 1 44.018 88.037 0.388 2.88 48 4.3 0.8
45 3 3 5 44.677 89.355 0.393 2.85 24 169.7 583.4
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 0 8.722 17.444 5.89868 169.1 3.1 3.1 5.6
2 1 1 1 10.703 21.406 4.81626 197.3 3.6 3.6 5.6
3 2 1 0 13.872 27.745 3.73066 439.6 8.0 8.1 5.6
4 1 1 2 15.227 30.454 3.40561 215.5 3.9 3.9 5.6
5 2 2 0 17.654 35.309 2.94934 1954.6 35.4 35.6 5.7
6 3 1 0 19.82 39.641 2.63797 163.0 2.9 3.0 5.7
7 1 1 3 20.831 41.663 2.51521 5527.9 100.0 100.0 5.7
8 2 2 2 21.804 43.608 2.40813 227.2 4.1 4.1 5.7
9 3 2 0 22.743 45.486 2.31365 60.1 1.1 1.1 5.7
10 3 2 1 23.653 47.306 2.22949 73.2 1.3 1.3 5.7
11 4 0 0 25.397 50.795 2.0855 955.1 17.3 17.1 5.8
12 4 2 1 29.43 58.86 1.82037 127.8 2.3 2.3 5.8
13 2 2 4 31.688 63.375 1.7028 659.0 11.9 11.6 5.9
14 1 1 5 33.859 67.718 1.60542 1831.5 33.1 32.0 5.9
15 5 2 0 35.269 70.538 1.54907 78.8 1.4 1.4 5.9
16 5 2 1 35.965 71.93 1.52303 61.9 1.1 1.1 5.9
17 4 4 0 37.34 74.681 1.47467 2486.9 45.0 42.9 6.0
18 6 2 0 42.699 85.397 1.31899 271.5 4.9 4.6 6.1
19 3 3 5 44.677 89.355 1.27214 583.4 10.6 9.7 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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