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
13, t-pseudobrookite, at 1200'C
FeMgTi(4)O(10)
Orthorhombic C mcm Z = 4
R =0.036
5 .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[6]. [Fe(0.5)Ti(0.5)][Mg(0.6)Fe(0.1)Ti(1.3)]O(5)
Neutron diffr. data, Rietveld refinement, R=R(prof.)
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.7413 alpha = 90.0
b = 9.7659 beta = 90.0
c = 9.9946 gamma = 90.0
Unit cell volume (cub. angs.) = 365.17
Molar volume ( cub.cm/mol.) = 54.99
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.1909 0.25 0.0 Fe = 0.5 , Ti = 0.5
2 0.0 0.127 0.527 0.0 Ti = 0.65, Mg = 0.3 , Fe = 0.05
3 0.0 0.7685 0.25 0.0 O = 1.00
4 0.0 0.0472 0.1157 0.0 O = 1.00
5 0.0 0.311 0.069 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.1909 0.25
2 2 0.0 0.127 0.527
3 3 0.0 0.7685 0.25
4 4 0.0 0.0472 0.1157
5 5 0.0 0.311 0.069
6 1 0.0 0.8091 0.75
7 2 0.0 0.873 0.027
8 3 0.0 0.2315 0.75
9 4 0.0 0.9528 0.6157
10 5 0.0 0.689 0.569
11 2 0.0 0.127 0.973
12 4 0.0 0.0472 0.3843
13 5 0.0 0.311 0.431
14 2 0.0 0.873 0.473
15 4 0.0 0.9528 0.8843
16 5 0.0 0.689 0.931
17 1 0.5 0.3091 0.75
18 2 0.5 0.373 0.027
19 3 0.5 0.7315 0.75
20 4 0.5 0.4528 0.6157
21 5 0.5 0.189 0.569
22 1 0.5 0.6909 0.25
23 2 0.5 0.627 0.527
24 3 0.5 0.2685 0.25
25 4 0.5 0.5472 0.1157
26 5 0.5 0.811 0.069
27 2 0.5 0.373 0.473
28 4 0.5 0.4528 0.8843
29 5 0.5 0.189 0.931
30 2 0.5 0.627 0.973
31 4 0.5 0.5472 0.3843
32 5 0.5 0.811 0.431
X-ray density (g/cm cub.) = 3.9
MU (1/cm) = 556.704 Mass attenuation coefficient (cm**2/g) = 142.864
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Ti 2.592 6
1.9419 4
2.156 5
1.9419 4
2.156 5
2.0183 3
2.0183 3
2 Ti ,Mg ,Fe 2.592 6
2.4513 3
1.9183 4
1.6253 4
2.037 5
2.0105 5
2.0105 5
3 O 3.264 10
3.0347 4
3.0347 4
3.1578 4
3.1578 4
2.6352 5
2.6352 5
3.1578 4
3.1578 4
2.6352 5
2.6352 5
4 O 3.264 10
3.0347 3
2.6182 5
2.6845 4
2.4897 4
3.1578 3
3.1578 3
3.0063 5
3.0063 5
2.9706 5
2.9706 5
5 O 3.264 9
2.6182 4
2.6352 3
2.6352 3
3.0063 4
3.0063 4
2.9706 4
2.9706 4
2.6117 5
2.6117 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 10.311 20.622 0.1 59.52 2 56.9 289.1
2 0 2 0 10.555 21.11 0.102 56.7 2 88.4 664.6
3 0 2 1 11.764 23.527 0.114 45.23 4 32.6 144.5
4 1 1 0 14.834 29.668 0.143 27.7 4 149.9 1865.8
5 0 2 2 14.839 29.679 0.143 27.68 4 62.1 319.7
6 1 1 1 15.736 31.473 0.152 24.4 8 63.0 580.4
7 1 1 2 18.203 36.406 0.175 17.78 8 41.0 179.0
8 0 2 3 18.967 37.934 0.182 16.24 4 111.6 606.3
9 0 0 4 20.976 41.952 0.2 12.98 2 131.1 334.5
10 1 3 0 21.36 42.719 0.204 12.46 4 85.2 271.6
11 0 4 0 21.491 42.983 0.205 12.29 2 67.1 82.9
12 1 1 3 21.776 43.553 0.207 11.93 8 33.4 79.7
13 1 3 1 22.028 44.055 0.21 11.63 8 8.4 4.9
14 0 4 1 22.156 44.312 0.211 11.48 4 14.8 7.5
15 0 2 4 23.711 47.422 0.225 9.85 4 102.0 307.0
16 1 3 2 23.943 47.886 0.227 9.63 8 22.3 28.7
17 0 4 2 24.063 48.127 0.228 9.52 4 122.1 425.7
18 1 1 4 26.111 52.221 0.246 7.91 8 48.6 112.0
19 1 3 3 26.903 53.806 0.253 7.39 8 13.5 8.1
20 0 4 3 27.014 54.028 0.254 7.32 4 124.6 340.6
21 2 0 0 28.565 57.13 0.267 6.45 2 253.9 623.4
22 0 2 5 28.915 57.83 0.27 6.27 4 65.5 80.6
23 2 0 2 30.701 61.402 0.285 5.48 4 37.9 23.6
24 1 3 4 30.71 61.42 0.285 5.48 8 141.9 662.3
25 2 2 0 30.8 61.6 0.286 5.44 4 60.6 60.0
26 0 4 4 30.812 61.623 0.286 5.44 4 66.6 72.3
27 1 1 5 31.033 62.067 0.288 5.35 8 10.4 3.5
28 1 5 0 31.105 62.209 0.289 5.33 4 23.9 9.1
29 2 2 1 31.319 62.638 0.291 5.25 8 24.0 18.2
30 1 5 1 31.621 63.242 0.293 5.14 8 1.7 0.1
31 0 0 6 32.477 64.955 0.3 4.85 2 66.5 32.2
32 2 2 2 32.849 65.698 0.303 4.73 8 45.4 58.6
33 1 5 2 33.143 66.286 0.306 4.64 8 142.4 564.6
34 0 6 0 33.336 66.671 0.307 4.58 2 45.4 14.2
35 0 6 1 33.833 67.667 0.311 4.44 4 62.2 51.7
36 0 2 6 34.566 69.131 0.317 4.25 4 66.9 57.0
37 1 3 5 35.237 70.475 0.323 4.09 8 78.0 149.2
38 0 6 2 35.307 70.614 0.323 4.07 4 4.7 0.3
39 2 2 3 35.321 70.643 0.323 4.07 8 85.0 176.5
40 0 4 5 35.332 70.665 0.323 4.07 4 35.1 15.0
41 1 5 3 35.606 71.211 0.325 4.01 8 75.9 138.3
42 1 1 6 36.504 73.008 0.333 3.82 8 9.7 2.2
43 2 0 4 36.678 73.355 0.334 3.78 4 105.4 126.0
44 2 4 0 37.04 74.08 0.337 3.71 4 56.9 36.1
45 2 4 1 37.516 75.032 0.34 3.63 8 18.2 7.2
46 0 6 3 37.707 75.413 0.342 3.59 4 9.6 1.0
47 2 2 4 38.665 77.33 0.349 3.44 8 74.7 115.0
48 2 4 2 38.932 77.865 0.351 3.4 8 94.6 182.7
49 1 5 4 38.94 77.881 0.351 3.4 8 18.1 6.7
50 1 3 6 40.454 80.908 0.363 3.2 8 6.4 0.8
51 0 4 6 40.545 81.089 0.363 3.19 4 64.1 39.2
52 0 2 7 40.745 81.49 0.365 3.17 4 124.7 147.7
53 0 6 4 40.984 81.969 0.367 3.14 4 29.3 8.1
54 2 4 3 41.261 82.523 0.369 3.11 8 93.8 164.0
55 1 1 7 42.591 85.181 0.378 2.99 8 92.9 154.5
56 2 2 5 42.845 85.689 0.38 2.97 8 49.5 43.5
57 1 5 5 43.114 86.228 0.382 2.95 8 0.7 0.0
58 1 7 0 43.177 86.354 0.382 2.94 4 24.3 5.2
59 1 7 1 43.637 87.274 0.386 2.91 8 84.6 125.0
60 2 4 4 44.484 88.969 0.392 2.86 8 54.5 51.0
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 10.311 20.622 4.9973 289.1 13.2 13.3 5.6
2 0 2 0 10.555 21.11 4.88295 664.6 30.4 30.6 5.6
3 0 2 1 11.764 23.527 4.38734 144.5 6.6 6.6 5.6
4 1 1 0 14.834 29.668 3.4937 2185.5 100.0 100.0 5.6
5 1 1 1 15.736 31.473 3.29801 580.4 26.6 26.5 5.6
6 1 1 2 18.203 36.406 2.86334 179.0 8.2 8.1 5.7
7 0 2 3 18.967 37.934 2.75201 606.3 27.7 27.5 5.7
8 0 0 4 20.976 41.952 2.49865 334.5 15.3 15.1 5.7
9 1 3 0 21.36 42.719 2.45582 271.6 12.4 12.3 5.7
10 0 4 0 21.491 42.983 2.44147 82.9 3.8 3.7 5.7
11 1 1 3 21.776 43.553 2.41104 79.7 3.6 3.6 5.7
12 0 2 4 23.711 47.422 2.22435 307.0 14.0 13.8 5.7
13 1 3 2 23.943 47.886 2.20406 28.7 1.3 1.3 5.7
14 0 4 2 24.063 48.127 2.19367 425.7 19.5 19.1 5.7
15 1 1 4 26.111 52.221 2.03237 112.0 5.1 5.0 5.8
16 0 4 3 27.014 54.028 1.96928 340.6 15.6 15.2 5.8
17 2 0 0 28.565 57.13 1.87065 623.4 28.5 27.7 5.8
18 0 2 5 28.915 57.83 1.84992 80.6 3.7 3.6 5.8
19 1 3 4 30.71 61.42 1.75147 685.9 31.4 30.3 5.8
20 0 4 4 30.812 61.623 1.74625 132.3 6.1 5.8 5.8
21 0 0 6 32.477 64.955 1.66577 32.2 1.5 1.4 5.9
22 2 2 2 32.849 65.698 1.64901 58.6 2.7 2.6 5.9
23 1 5 2 33.143 66.286 1.63602 564.6 25.8 24.7 5.9
24 0 6 1 33.833 67.667 1.60649 51.7 2.4 2.3 5.9
25 0 2 6 34.566 69.131 1.57655 57.0 2.6 2.5 5.9
26 1 3 5 35.237 70.475 1.55029 149.2 6.8 6.5 5.9
27 2 2 3 35.321 70.643 1.54708 191.5 8.8 8.3 5.9
28 1 5 3 35.606 71.211 1.53634 138.3 6.3 6.0 5.9
29 2 0 4 36.678 73.355 1.49748 126.0 5.8 5.4 6.0
30 2 4 0 37.04 74.08 1.4849 36.1 1.7 1.6 6.0
31 2 2 4 38.665 77.33 1.43167 115.0 5.3 4.9 6.0
32 2 4 2 38.932 77.865 1.42339 189.3 8.7 8.1 6.0
33 0 4 6 40.545 81.089 1.37601 39.2 1.8 1.7 6.1
34 0 2 7 40.745 81.49 1.37042 147.7 6.8 6.3 6.1
35 2 4 3 41.261 82.523 1.35628 164.0 7.5 7.0 6.1
36 1 1 7 42.591 85.181 1.32169 154.5 7.1 6.5 6.1
37 2 2 5 42.845 85.689 1.31536 43.5 2.0 1.8 6.1
38 1 7 1 43.637 87.274 1.29616 125.0 5.7 5.2 6.2
39 2 4 4 44.484 88.969 1.2765 51.0 2.3 2.1 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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