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
1, syn, at 24'C, before annealing
Fe(0.5)Mg(0.5)Ti(2)O(5)
Orthorhombic B bmm Z = 4
R =0.034 NR =426
31 .1 .1991
Ref.Str.:
Wechsler B.A. (1977)
* Amer. Mineral., 62, 913-920
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.7762 alpha = 90.0
b = 10.0341 beta = 90.0
c = 3.7504 gamma = 90.0
Unit cell volume (cub. angs.) = 367.9
Molar volume ( cub.cm/mol.) = 55.4
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8074 0.25 0.0 0.75 Fe = 0.33, Mg = 0.33, Ti = 0.34
2 0.1346 0.4353 0.0 0.71 Fe = 0.08, Mg = 0.08, Ti = 0.83
3 0.2243 0.25 0.0 1.22 O = 1.00
4 0.0464 0.8846 0.0 1.09 O = 1.00
5 0.3133 0.9348 0.0 1.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.8074 0.25 0.0
2 2 0.1346 0.4353 0.0
3 3 0.2243 0.25 0.0
4 4 0.0464 0.8846 0.0
5 5 0.3133 0.9348 0.0
6 1 0.1926 0.75 0.0
7 2 0.8654 0.5647 0.0
8 3 0.7757 0.75 0.0
9 4 0.9536 0.1154 0.0
10 5 0.6867 0.0652 0.0
11 2 0.1346 0.0647 0.0
12 4 0.0464 0.6154 0.0
13 5 0.3133 0.5652 0.0
14 2 0.8654 0.9353 0.0
15 4 0.9536 0.3846 0.0
16 5 0.6867 0.4348 0.0
17 1 0.6926 0.75 0.5
18 2 0.3654 0.9353 0.5
19 3 0.2757 0.75 0.5
20 4 0.4536 0.3846 0.5
21 5 0.1867 0.4348 0.5
22 1 0.3074 0.25 0.5
23 2 0.6346 0.0647 0.5
24 3 0.7243 0.25 0.5
25 4 0.5464 0.6154 0.5
26 5 0.8133 0.5652 0.5
27 2 0.3654 0.5647 0.5
28 4 0.4536 0.1154 0.5
29 5 0.1867 0.0652 0.5
30 2 0.6346 0.4353 0.5
31 4 0.5464 0.8846 0.5
32 5 0.8133 0.9348 0.5
X-ray density (g/cm cub.) = 3.9
MU (1/cm) = 597.641 Mass attenuation coefficient (cm**2/g) = 153.427
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Mg ,Ti 2.592 6
1.9665 4
2.1979 5
1.9665 4
2.1979 5
2.0436 3
2.0436 3
2 Fe ,Mg ,Ti 2.592 6
2.0557 3
2.0023 4
2.1797 5
1.8412 4
1.9431 5
1.9431 5
3 O 3.264 10
2.9711 4
2.9711 4
3.2196 4
3.2196 4
2.6627 5
2.6627 5
3.2196 4
3.2196 4
2.6627 5
2.6627 5
4 O 3.264 10
2.6574 5
2.9711 3
2.4872 4
2.7012 4
3.2196 3
3.2196 3
2.9465 5
2.9465 5
2.9939 5
2.9939 5
5 O 3.264 9
2.6574 4
2.6627 3
2.6627 3
2.9465 4
2.9465 4
2.6 5
2.6 5
2.9939 4
2.9939 4
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 2 0 10.27 20.54 0.1 60.01 2 50.5 225.8
2 2 0 0 10.544 21.088 0.102 56.82 2 90.4 686.5
3 2 1 0 11.744 23.489 0.114 45.39 4 16.5 36.3
4 1 0 1 14.8 29.6 0.143 27.83 4 148.2 1806.3
5 2 2 0 14.802 29.604 0.143 27.83 4 42.3 147.1
6 1 1 1 15.697 31.394 0.151 24.53 8 23.0 76.6
7 1 2 1 18.15 36.3 0.174 17.89 8 26.7 75.4
8 2 3 0 18.907 37.815 0.181 16.35 4 161.7 1262.9
9 0 4 0 20.89 41.779 0.199 13.1 2 27.9 15.0
10 3 0 1 21.323 42.646 0.203 12.51 4 93.8 325.6
11 4 0 0 21.468 42.935 0.205 12.32 2 77.9 110.5
12 1 3 1 21.705 43.409 0.207 12.02 8 71.1 359.5
13 3 1 1 21.987 43.973 0.209 11.68 8 20.3 28.4
14 4 1 0 22.128 44.256 0.211 11.51 4 9.4 3.0
15 2 4 0 23.627 47.254 0.224 9.93 4 89.4 234.6
16 3 2 1 23.89 47.779 0.226 9.68 8 20.1 23.0
17 4 2 0 24.022 48.044 0.228 9.56 4 98.2 272.5
18 1 4 1 26.016 52.033 0.245 7.97 8 15.6 11.5
19 3 3 1 26.832 53.664 0.252 7.43 8 39.5 68.5
20 4 3 0 26.954 53.907 0.253 7.36 4 125.6 343.1
21 0 0 2 28.489 56.979 0.267 6.49 2 240.3 553.4
22 2 5 0 28.804 57.608 0.269 6.33 4 95.4 170.3
23 0 2 2 30.612 61.224 0.285 5.52 4 31.2 15.9
24 3 4 1 30.616 61.231 0.285 5.52 8 66.8 145.7
25 2 0 2 30.723 61.446 0.286 5.48 4 59.0 56.3
26 4 4 0 30.728 61.455 0.286 5.47 4 12.0 2.3
27 1 5 1 30.912 61.824 0.287 5.4 8 16.2 8.4
28 5 0 1 31.058 62.116 0.288 5.35 4 14.1 3.1
29 2 1 2 31.239 62.478 0.29 5.28 8 10.2 3.2
30 5 1 1 31.571 63.141 0.293 5.16 8 28.6 24.9
31 0 6 0 32.334 64.668 0.299 4.89 2 169.9 208.9
32 2 2 2 32.759 65.518 0.302 4.76 8 29.3 24.2
33 5 2 1 33.082 66.164 0.305 4.66 8 103.9 297.3
34 6 0 0 33.296 66.592 0.307 4.6 2 67.6 31.1
35 6 1 0 33.79 67.58 0.311 4.46 4 72.0 68.2
36 2 6 0 34.422 68.845 0.316 4.29 4 62.4 49.3
37 3 5 1 35.115 70.23 0.322 4.12 8 74.8 136.2
38 2 3 2 35.215 70.43 0.322 4.09 8 117.3 333.1
39 4 5 0 35.22 70.439 0.322 4.09 4 3.2 0.1
40 6 2 0 35.253 70.506 0.323 4.09 4 18.5 4.1
41 5 3 1 35.528 71.056 0.325 4.02 8 107.4 274.1
42 1 6 1 36.35 72.701 0.331 3.85 8 64.1 93.4
43 0 4 2 36.551 73.102 0.333 3.81 4 23.8 6.4
44 4 0 2 36.957 73.914 0.336 3.73 4 61.7 41.9
45 4 1 2 37.43 74.86 0.34 3.64 8 0.4 0.0
46 6 3 0 37.635 75.271 0.341 3.61 4 56.8 34.4
47 2 4 2 38.537 77.073 0.348 3.46 8 60.8 75.6
48 4 2 2 38.836 77.672 0.351 3.41 8 71.7 103.7
49 5 4 1 38.839 77.678 0.351 3.41 8 49.9 50.2
50 3 6 1 40.297 80.594 0.362 3.22 8 71.3 96.6
51 4 6 0 40.397 80.794 0.362 3.21 4 45.1 19.2
52 2 7 0 40.562 81.124 0.363 3.19 4 63.5 37.9
53 6 4 0 40.889 81.779 0.366 3.15 4 17.0 2.7
54 4 3 2 41.148 82.297 0.368 3.12 8 90.0 149.6
55 1 7 1 42.396 84.793 0.377 3.0 8 43.5 33.6
56 2 5 2 42.686 85.373 0.379 2.98 8 69.2 84.4
57 5 5 1 42.982 85.965 0.381 2.96 8 29.4 15.1
58 7 0 1 43.112 86.223 0.382 2.95 4 40.9 14.6
59 7 1 1 43.568 87.135 0.385 2.91 8 67.2 77.7
60 4 4 2 44.347 88.694 0.391 2.86 8 9.2 1.4
61 7 2 1 44.934 89.868 0.395 2.83 8 84.2 118.6
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 0 2 0 10.27 20.54 5.01705 225.8 11.6 11.6 5.6
2 2 0 0 10.544 21.088 4.8881 686.5 35.1 35.4 5.6
3 2 1 0 11.744 23.489 4.39441 36.3 1.9 1.9 5.6
4 1 0 1 14.8 29.6 3.50158 1953.4 100.0 100.0 5.6
5 1 1 1 15.697 31.394 3.30606 76.6 3.9 3.9 5.6
6 1 2 1 18.15 36.3 2.87139 75.4 3.9 3.8 5.7
7 2 3 0 18.907 37.815 2.76035 1262.9 64.6 64.2 5.7
8 3 0 1 21.323 42.646 2.45986 325.6 16.7 16.5 5.7
9 4 0 0 21.468 42.935 2.44405 110.5 5.7 5.6 5.7
10 1 3 1 21.705 43.409 2.41862 359.5 18.4 18.2 5.7
11 3 1 1 21.987 43.973 2.38912 28.4 1.5 1.4 5.7
12 2 4 0 23.627 47.254 2.23179 234.6 12.0 11.8 5.7
13 3 2 1 23.89 47.779 2.20867 23.0 1.2 1.2 5.7
14 4 2 0 24.022 48.044 2.1972 272.5 14.0 13.7 5.7
15 3 3 1 26.832 53.664 1.98164 68.5 3.5 3.4 5.8
16 4 3 0 26.954 53.907 1.97335 343.1 17.6 17.1 5.8
17 0 0 2 28.489 56.979 1.8752 553.4 28.3 27.5 5.8
18 2 5 0 28.804 57.608 1.85645 170.3 8.7 8.5 5.8
19 3 4 1 30.616 61.231 1.75634 161.6 8.3 8.0 5.8
20 2 0 2 30.723 61.446 1.75079 58.6 3.0 2.9 5.8
21 5 1 1 31.571 63.141 1.70845 24.9 1.3 1.2 5.9
22 0 6 0 32.334 64.668 1.67235 208.9 10.7 10.3 5.9
23 2 2 2 32.759 65.518 1.65303 24.2 1.2 1.2 5.9
24 5 2 1 33.082 66.164 1.63868 297.3 15.2 14.6 5.9
25 6 0 0 33.296 66.592 1.62937 31.1 1.6 1.5 5.9
26 6 1 0 33.79 67.58 1.6083 68.2 3.5 3.3 5.9
27 2 6 0 34.422 68.845 1.58231 49.3 2.5 2.4 5.9
28 3 5 1 35.115 70.23 1.55499 136.2 7.0 6.6 5.9
29 2 3 2 35.215 70.43 1.55113 333.2 17.1 16.2 5.9
30 5 3 1 35.528 71.056 1.53926 274.1 14.0 13.3 5.9
31 1 6 1 36.35 72.701 1.50907 93.4 4.8 4.5 6.0
32 4 0 2 36.957 73.914 1.48775 41.9 2.1 2.0 6.0
33 6 3 0 37.635 75.271 1.4648 34.4 1.8 1.7 6.0
34 2 4 2 38.537 77.073 1.43569 75.6 3.9 3.6 6.0
35 4 2 2 38.836 77.672 1.42636 153.9 7.9 7.4 6.0
36 3 6 1 40.297 80.594 1.383 96.6 4.9 4.6 6.1
37 2 7 0 40.562 81.124 1.37552 37.9 1.9 1.8 6.1
38 4 3 2 41.148 82.297 1.35934 149.6 7.7 7.1 6.1
39 1 7 1 42.396 84.793 1.32659 33.6 1.7 1.6 6.1
40 2 5 2 42.686 85.373 1.31929 84.4 4.3 4.0 6.1
41 7 1 1 43.568 87.135 1.2978 77.7 4.0 3.6 6.2
42 7 2 1 44.934 89.868 1.26642 118.6 6.1 5.5 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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