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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ARMALCOLITE
14, t-pseudobrookite, at above 1700'C
(Fe,Mg)Ti(2)O(5)
Orthorhombic C mcm Z = 4
R =0.046
3 .3 .1992
Ref.Str.:
Teller R.G., Antonio M.R., Grau A.E., Gueguin M., Kostiner E.
* J. of Solid State Chemistry
Reserv:
In original - pseudobrookite[8]. [Mg(0.21)Fe(0.33)Ti(0.46)][Ti(1.90)Mg(0.1)]O(5)
Neutron diffr. data, Rietveld refinement, R=R(prof.)
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.7629 alpha = 90.0
b = 9.7556 beta = 90.0
c = 10.0151 gamma = 90.0
Unit cell volume (cub. angs.) = 367.65
Molar volume ( cub.cm/mol.) = 55.36
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.1914 0.25 0.0 Ti = 0.46, Fe = 0.33, Mg = 0.21
2 0.0 0.1346 0.5636 0.0 Ti = 0.95, Mg = 0.05
3 0.0 0.7777 0.25 0.0 O = 1.00
4 0.0 0.044 0.1152 0.0 O = 1.00
5 0.0 0.3139 0.0637 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.1914 0.25
2 2 0.0 0.1346 0.5636
3 3 0.0 0.7777 0.25
4 4 0.0 0.044 0.1152
5 5 0.0 0.3139 0.0637
6 1 0.0 0.8086 0.75
7 2 0.0 0.8654 0.0636
8 3 0.0 0.2223 0.75
9 4 0.0 0.956 0.6152
10 5 0.0 0.6861 0.5637
11 2 0.0 0.1346 0.9364
12 4 0.0 0.044 0.3848
13 5 0.0 0.3139 0.4363
14 2 0.0 0.8654 0.4364
15 4 0.0 0.956 0.8848
16 5 0.0 0.6861 0.9363
17 1 0.5 0.3086 0.75
18 2 0.5 0.3654 0.0636
19 3 0.5 0.7223 0.75
20 4 0.5 0.456 0.6152
21 5 0.5 0.1861 0.5637
22 1 0.5 0.6914 0.25
23 2 0.5 0.6346 0.5636
24 3 0.5 0.2777 0.25
25 4 0.5 0.544 0.1152
26 5 0.5 0.8139 0.0637
27 2 0.5 0.3654 0.4364
28 4 0.5 0.456 0.8848
29 5 0.5 0.1861 0.9363
30 2 0.5 0.6346 0.9364
31 4 0.5 0.544 0.3848
32 5 0.5 0.8139 0.4363
X-ray density (g/cm cub.) = 3.96
MU (1/cm) = 680.22 Mass attenuation coefficient (cm**2/g) = 171.974
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti ,Fe ,Mg 2.592 6
1.9724 4
2.2157 5
1.9724 4
2.2157 5
2.0612 3
2.0612 3
2 Ti ,Mg 2.568 6
2.0535 3
1.8174 4
1.9969 4
2.1645 5
1.9474 5
1.9474 5
3 O 3.264 10
2.9278 4
2.9278 4
3.2497 4
3.2497 4
2.6732 5
2.6732 5
3.2497 4
3.2497 4
2.6732 5
2.6732 5
4 O 3.264 10
2.9278 3
2.6831 5
2.7001 4
2.462 4
3.2497 3
3.2497 3
2.974 5
2.974 5
2.9448 5
2.9448 5
5 O 3.264 9
2.6831 4
2.6732 3
2.6732 3
2.974 4
2.974 4
2.9448 4
2.9448 4
2.5927 5
2.5927 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 0 0 2 10.29 20.579 0.1 59.77 2 48.5 208.1
2 0 2 0 10.566 21.133 0.103 56.57 2 92.1 710.8
3 0 2 1 11.769 23.538 0.114 45.19 4 13.2 23.3
4 1 1 0 14.76 29.52 0.142 28.0 4 152.7 1931.9
5 0 2 2 14.832 29.665 0.143 27.7 4 45.0 166.0
6 1 1 1 15.663 31.326 0.151 24.65 8 26.8 105.1
7 1 1 2 18.129 36.257 0.174 17.94 8 25.4 68.4
8 0 2 3 18.946 37.892 0.181 16.28 4 167.3 1347.6
9 0 0 4 20.931 41.862 0.2 13.04 2 37.4 27.0
10 1 3 0 21.318 42.636 0.203 12.52 4 98.3 357.7
11 0 4 0 21.515 43.03 0.205 12.26 2 79.2 113.9
12 1 1 3 21.699 43.398 0.207 12.03 8 75.3 403.6
13 1 3 1 21.984 43.968 0.209 11.68 8 21.0 30.6
14 0 4 1 22.177 44.354 0.211 11.45 4 6.3 1.3
15 0 2 4 23.676 47.351 0.224 9.88 4 97.7 278.9
16 1 3 2 23.894 47.789 0.226 9.68 8 26.2 39.4
17 0 4 2 24.075 48.15 0.228 9.51 4 101.0 287.0
18 1 1 4 26.026 52.053 0.245 7.97 8 13.7 8.9
19 1 3 3 26.847 53.694 0.252 7.42 8 40.2 71.1
20 0 4 3 27.013 54.026 0.254 7.32 4 133.5 386.3
21 2 0 0 28.386 56.772 0.266 6.54 2 258.1 644.4
22 0 2 5 28.865 57.729 0.27 6.3 4 100.0 186.5
23 2 0 2 30.521 61.043 0.284 5.56 4 31.1 15.9
24 2 2 0 30.634 61.268 0.285 5.51 4 63.7 66.2
25 1 3 4 30.643 61.287 0.285 5.51 8 78.0 198.4
26 0 4 4 30.796 61.592 0.286 5.45 4 6.4 0.7
27 1 1 5 30.939 61.878 0.287 5.39 8 14.4 6.6
28 1 5 0 31.091 62.182 0.289 5.33 4 8.7 1.2
29 2 2 1 31.152 62.305 0.289 5.31 8 8.1 2.1
30 1 5 1 31.605 63.21 0.293 5.14 8 27.3 22.7
31 0 0 6 32.403 64.805 0.3 4.87 2 181.2 236.6
32 2 2 2 32.68 65.361 0.302 4.78 8 33.2 31.2
33 1 5 2 33.122 66.243 0.305 4.65 8 115.2 365.0
34 0 6 0 33.375 66.751 0.308 4.57 2 79.9 43.2
35 0 6 1 33.871 67.742 0.312 4.43 4 77.0 77.9
36 0 2 6 34.498 68.995 0.317 4.27 4 67.6 57.7
37 2 2 3 35.149 70.297 0.322 4.11 8 127.4 394.9
38 1 3 5 35.157 70.315 0.322 4.11 8 80.9 159.1
39 0 4 5 35.3 70.6 0.323 4.07 4 3.8 0.2
40 0 6 2 35.338 70.675 0.323 4.07 4 17.4 3.6
41 1 5 3 35.575 71.15 0.325 4.01 8 116.7 323.3
42 1 1 6 36.395 72.79 0.332 3.84 8 69.5 109.6
43 2 0 4 36.489 72.979 0.332 3.82 4 32.0 11.6
44 2 4 0 36.901 73.802 0.336 3.74 4 65.4 47.3
45 2 4 1 37.376 74.751 0.339 3.65 8 2.1 0.1
46 0 6 3 37.727 75.454 0.342 3.59 4 61.8 40.6
47 2 2 4 38.485 76.969 0.348 3.47 8 71.1 103.6
48 2 4 2 38.788 77.576 0.35 3.42 8 77.9 122.7
49 1 5 4 38.897 77.794 0.351 3.4 8 53.5 57.8
50 1 3 6 40.357 80.714 0.362 3.21 8 78.7 117.6
51 0 4 6 40.493 80.985 0.363 3.2 4 46.7 20.6
52 0 2 7 40.656 81.312 0.364 3.18 4 76.8 55.4
53 0 6 4 40.991 81.982 0.367 3.14 4 21.7 4.4
54 2 4 3 41.11 82.219 0.368 3.13 8 101.8 191.8
55 1 1 7 42.462 84.924 0.377 3.0 8 50.8 45.7
56 2 2 5 42.651 85.302 0.379 2.98 8 76.8 104.1
57 1 5 5 43.055 86.11 0.382 2.95 8 29.5 15.2
58 1 7 0 43.189 86.379 0.383 2.94 4 45.4 18.0
59 1 7 1 43.647 87.294 0.386 2.91 8 78.8 107.0
60 2 4 4 44.321 88.641 0.391 2.86 8 5.4 0.5
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 0 0 2 10.29 20.579 5.00755 208.1 10.8 10.8 5.6
2 0 2 0 10.566 21.133 4.8778 710.8 36.8 37.0 5.6
3 0 2 1 11.769 23.538 4.38533 23.3 1.2 1.2 5.6
4 1 1 0 14.76 29.52 3.51079 1931.9 100.0 100.0 5.6
5 0 2 2 14.832 29.665 3.4941 166.0 8.6 8.6 5.6
6 1 1 1 15.663 31.326 3.31312 105.1 5.4 5.4 5.6
7 1 1 2 18.129 36.257 2.87467 68.4 3.5 3.5 5.7
8 0 2 3 18.946 37.892 2.75493 1347.6 69.8 69.2 5.7
9 0 0 4 20.931 41.862 2.50377 27.0 1.4 1.4 5.7
10 1 3 0 21.318 42.636 2.46041 357.7 18.5 18.3 5.7
11 0 4 0 21.515 43.03 2.4389 113.9 5.9 5.8 5.7
12 1 1 3 21.699 43.398 2.41924 403.6 20.9 20.6 5.7
13 1 3 1 21.984 43.968 2.38936 30.6 1.6 1.6 5.7
14 0 2 4 23.676 47.351 2.22747 278.9 14.4 14.2 5.7
15 1 3 2 23.894 47.789 2.20825 39.4 2.0 2.0 5.7
16 0 4 2 24.075 48.15 2.19266 287.0 14.9 14.6 5.7
17 1 3 3 26.847 53.694 1.98061 71.1 3.7 3.6 5.8
18 0 4 3 27.013 54.026 1.96934 386.3 20.0 19.5 5.8
19 2 0 0 28.386 56.772 1.88145 644.4 33.4 32.4 5.8
20 0 2 5 28.865 57.729 1.85288 186.5 9.7 9.4 5.8
21 1 3 4 30.643 61.287 1.7549 264.6 13.7 13.2 5.8
22 1 5 1 31.605 63.21 1.70678 22.7 1.2 1.1 5.9
23 0 0 6 32.403 64.805 1.66918 236.6 12.2 11.8 5.9
24 2 2 2 32.68 65.361 1.65656 31.2 1.6 1.5 5.9
25 1 5 2 33.122 66.243 1.63696 365.0 18.9 18.1 5.9
26 0 6 0 33.375 66.751 1.62593 43.2 2.2 2.1 5.9
27 0 6 1 33.871 67.742 1.60492 77.9 4.0 3.8 5.9
28 0 2 6 34.498 68.995 1.57928 57.7 3.0 2.8 5.9
29 2 2 3 35.149 70.297 1.5537 554.0 28.7 27.3 5.9
30 1 5 3 35.575 71.15 1.53749 323.3 16.7 15.9 5.9
31 1 1 6 36.395 72.79 1.50748 109.6 5.7 5.4 6.0
32 2 4 0 36.901 73.802 1.4897 47.3 2.4 2.3 6.0
33 0 6 3 37.727 75.454 1.46178 40.6 2.1 2.0 6.0
34 2 2 4 38.485 76.969 1.43733 103.6 5.4 5.0 6.0
35 2 4 2 38.788 77.576 1.42785 122.7 6.4 6.0 6.0
36 1 5 4 38.897 77.794 1.42447 57.8 3.0 2.8 6.0
37 1 3 6 40.357 80.714 1.38131 117.6 6.1 5.7 6.1
38 0 4 6 40.493 80.985 1.37747 20.6 1.1 1.0 6.1
39 0 2 7 40.656 81.312 1.37289 55.4 2.9 2.7 6.1
40 2 4 3 41.11 82.219 1.3604 191.8 9.9 9.2 6.1
41 1 1 7 42.462 84.924 1.32493 45.7 2.4 2.2 6.1
42 2 2 5 42.651 85.302 1.32017 104.1 5.4 5.0 6.1
43 1 7 1 43.647 87.294 1.29591 107.0 5.5 5.1 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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