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
4, syn, at 400'C
Fe(0.5)Mg(0.5)Ti(2)O(5)
Orthorhombic B bmm Z = 4
R =0.028 NR =429
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 = 9.7655 alpha = 90.0
b = 10.0762 beta = 90.0
c = 3.7429 gamma = 90.0
Unit cell volume (cub. angs.) = 368.3
Molar volume ( cub.cm/mol.) = 55.46
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8081 0.25 0.0 1.29 Fe = 0.5 , Mg = 0.5
2 0.1339 0.4337 0.0 1.02 Ti = 1.00
3 0.2182 0.25 0.0 1.37 O = 1.00
4 0.0458 0.8862 0.0 1.49 O = 1.00
5 0.3146 0.9385 0.0 1.3 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.8081 0.25 0.0
2 2 0.1339 0.4337 0.0
3 3 0.2182 0.25 0.0
4 4 0.0458 0.8862 0.0
5 5 0.3146 0.9385 0.0
6 1 0.1919 0.75 0.0
7 2 0.8661 0.5663 0.0
8 3 0.7818 0.75 0.0
9 4 0.9542 0.1138 0.0
10 5 0.6854 0.0615 0.0
11 2 0.1339 0.0663 0.0
12 4 0.0458 0.6138 0.0
13 5 0.3146 0.5615 0.0
14 2 0.8661 0.9337 0.0
15 4 0.9542 0.3862 0.0
16 5 0.6854 0.4385 0.0
17 1 0.6919 0.75 0.5
18 2 0.3661 0.9337 0.5
19 3 0.2818 0.75 0.5
20 4 0.4542 0.3862 0.5
21 5 0.1854 0.4385 0.5
22 1 0.3081 0.25 0.5
23 2 0.6339 0.0663 0.5
24 3 0.7182 0.25 0.5
25 4 0.5458 0.6138 0.5
26 5 0.8146 0.5615 0.5
27 2 0.3661 0.5663 0.5
28 4 0.4542 0.1138 0.5
29 5 0.1854 0.0615 0.5
30 2 0.6339 0.4337 0.5
31 4 0.5458 0.8862 0.5
32 5 0.8146 0.9385 0.5
X-ray density (g/cm cub.) = 3.89
MU (1/cm) = 597.256 Mass attenuation coefficient (cm**2/g) = 153.461
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Mg 2.592 6
1.9796 4
2.2457 5
1.9796 4
2.2457 5
2.0671 3
2.0671 3
2 Ti 2.568 6
2.0258 3
2.0083 4
2.1845 5
1.819 4
1.9385 5
1.9385 5
3 O 3.264 6
2.9206 4
2.9206 4
2.6856 5
2.6856 5
2.6856 5
2.6856 5
4 O 3.264 8
2.6773 5
2.9206 3
2.4616 4
2.7448 4
2.9122 5
2.9122 5
2.9795 5
2.9795 5
5 O 3.264 9
2.6773 4
2.6856 3
2.6856 3
2.9122 4
2.9122 4
2.5749 5
2.5749 5
2.9795 4
2.9795 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 10.226 20.453 0.099 60.54 2 56.4 283.9
2 2 0 0 10.555 21.111 0.102 56.69 2 84.8 601.1
3 2 1 0 11.745 23.491 0.114 45.38 4 22.4 67.4
4 2 2 0 14.78 29.559 0.143 27.92 4 39.9 130.8
5 1 0 1 14.829 29.657 0.143 27.72 4 149.2 1819.1
6 1 1 1 15.717 31.434 0.151 24.46 8 17.3 43.2
7 1 2 1 18.148 36.297 0.174 17.89 8 26.4 73.5
8 2 3 0 18.858 37.717 0.181 16.44 4 160.2 1244.7
9 0 4 0 20.798 41.596 0.198 13.23 2 24.6 11.8
10 3 0 1 21.356 42.712 0.204 12.47 4 93.0 317.8
11 4 0 0 21.492 42.985 0.205 12.29 2 83.5 126.4
12 1 3 1 21.675 43.351 0.206 12.06 8 70.8 356.8
13 3 1 1 22.014 44.027 0.21 11.65 8 20.8 29.6
14 4 1 0 22.147 44.293 0.211 11.49 4 12.3 5.1
15 2 4 0 23.55 47.1 0.223 10.0 4 87.4 225.4
16 3 2 1 23.9 47.799 0.226 9.67 8 22.8 29.6
17 4 2 0 24.024 48.049 0.228 9.56 4 94.1 249.6
18 1 4 1 25.957 51.914 0.245 8.01 8 19.1 17.3
19 3 3 1 26.817 53.635 0.252 7.44 8 41.0 73.7
20 4 3 0 26.932 53.864 0.253 7.37 4 117.1 297.8
21 0 0 2 28.552 57.103 0.267 6.45 2 234.0 520.9
22 2 5 0 28.696 57.392 0.268 6.38 4 95.6 171.9
23 3 4 1 30.572 61.144 0.284 5.54 8 59.1 114.0
24 0 2 2 30.654 61.309 0.285 5.5 4 33.6 18.3
25 4 4 0 30.678 61.355 0.285 5.49 4 13.0 2.7
26 2 0 2 30.787 61.575 0.286 5.45 4 54.3 47.3
27 1 5 1 30.82 61.641 0.286 5.44 8 15.3 7.5
28 5 0 1 31.102 62.205 0.289 5.33 4 15.7 3.9
29 2 1 2 31.298 62.597 0.29 5.26 8 13.7 5.8
30 5 1 1 31.611 63.221 0.293 5.14 8 29.8 26.9
31 0 6 0 32.182 64.365 0.298 4.94 2 167.3 204.1
32 2 2 2 32.804 65.608 0.303 4.74 8 27.0 20.4
33 5 2 1 33.109 66.217 0.305 4.65 8 101.8 284.1
34 6 0 0 33.337 66.674 0.307 4.58 2 67.8 31.1
35 6 1 0 33.827 67.654 0.311 4.45 4 67.8 60.3
36 2 6 0 34.28 68.56 0.315 4.32 4 55.3 39.0
37 3 5 1 35.038 70.076 0.321 4.14 8 70.8 122.1
38 4 5 0 35.137 70.273 0.322 4.11 4 1.5 0.0
39 2 3 2 35.239 70.478 0.323 4.09 8 113.3 309.6
40 6 2 0 35.277 70.554 0.323 4.08 4 15.2 2.8
41 5 3 1 35.533 71.067 0.325 4.02 8 102.9 251.2
42 1 6 1 36.222 72.444 0.33 3.87 8 67.2 103.1
43 0 4 2 36.542 73.084 0.333 3.81 4 20.4 4.7
44 4 0 2 37.029 74.058 0.337 3.71 4 63.6 44.3
45 4 1 2 37.497 74.995 0.34 3.63 8 1.9 0.1
46 6 3 0 37.639 75.279 0.341 3.6 4 62.7 41.8
47 2 4 2 38.532 77.065 0.348 3.46 8 57.5 67.5
48 5 4 1 38.817 77.634 0.35 3.42 8 46.7 44.0
49 4 2 2 38.891 77.782 0.351 3.41 8 67.1 90.4
50 3 6 1 40.181 80.363 0.361 3.23 8 71.9 98.6
51 4 6 0 40.275 80.551 0.361 3.22 4 49.1 22.9
52 2 7 0 40.378 80.756 0.362 3.21 4 56.5 30.2
53 6 4 0 40.866 81.732 0.366 3.15 4 18.0 3.0
54 4 3 2 41.184 82.367 0.368 3.12 8 81.4 121.9
55 1 7 1 42.224 84.447 0.376 3.02 8 32.7 19.1
56 2 5 2 42.648 85.296 0.379 2.98 8 67.8 80.8
57 5 5 1 42.927 85.853 0.381 2.96 8 27.7 13.4
58 7 0 1 43.176 86.353 0.382 2.94 4 39.7 13.7
59 7 1 1 43.628 87.257 0.386 2.91 8 61.3 64.5
60 4 4 2 44.355 88.711 0.391 2.86 8 10.0 1.7
61 6 5 0 44.944 89.888 0.395 2.83 4 59.2 29.2
62 7 2 1 44.983 89.967 0.395 2.83 8 77.5 100.1
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 10.226 20.453 5.0381 283.9 15.6 15.7 5.6
2 2 0 0 10.555 21.111 4.88275 601.1 33.0 33.3 5.6
3 2 1 0 11.745 23.491 4.39403 67.4 3.7 3.7 5.6
4 2 2 0 14.78 29.559 3.50626 130.8 7.2 7.2 5.6
5 1 0 1 14.829 29.657 3.49498 1819.1 100.0 100.0 5.6
6 1 1 1 15.717 31.434 3.30199 43.2 2.4 2.4 5.6
7 1 2 1 18.148 36.297 2.87166 73.5 4.0 4.0 5.7
8 2 3 0 18.858 37.717 2.76725 1244.7 68.4 67.9 5.7
9 3 0 1 21.356 42.712 2.45621 317.8 17.5 17.3 5.7
10 4 0 0 21.492 42.985 2.44137 126.4 7.0 6.9 5.7
11 1 3 1 21.675 43.351 2.42172 356.8 19.6 19.4 5.7
12 3 1 1 22.014 44.027 2.38634 29.6 1.6 1.6 5.7
13 2 4 0 23.55 47.1 2.23868 225.4 12.4 12.2 5.7
14 3 2 1 23.9 47.799 2.20781 29.6 1.6 1.6 5.7
15 4 2 0 24.024 48.049 2.19701 249.6 13.7 13.5 5.7
16 3 3 1 26.817 53.635 1.98263 73.7 4.0 3.9 5.8
17 4 3 0 26.932 53.864 1.9748 297.8 16.4 16.0 5.8
18 0 0 2 28.552 57.103 1.87145 520.9 28.6 27.8 5.8
19 2 5 0 28.696 57.392 1.86282 171.9 9.4 9.2 5.8
20 3 4 1 30.572 61.144 1.7586 114.0 6.3 6.1 5.8
21 0 2 2 30.654 61.309 1.75433 21.0 1.2 1.1 5.8
22 2 0 2 30.787 61.575 1.74749 47.3 2.6 2.5 5.8
23 5 1 1 31.611 63.221 1.70652 26.9 1.5 1.4 5.9
24 0 6 0 32.182 64.365 1.67937 204.1 11.2 10.8 5.9
25 2 2 2 32.804 65.608 1.651 20.4 1.1 1.1 5.9
26 5 2 1 33.109 66.217 1.63752 284.1 15.6 15.0 5.9
27 6 0 0 33.337 66.674 1.62758 31.1 1.7 1.6 5.9
28 6 1 0 33.827 67.654 1.60676 60.3 3.3 3.2 5.9
29 2 6 0 34.28 68.56 1.58806 39.0 2.1 2.0 5.9
30 3 5 1 35.038 70.076 1.55796 122.1 6.7 6.4 5.9
31 2 3 2 35.239 70.478 1.55022 309.6 17.0 16.2 5.9
32 5 3 1 35.533 71.067 1.53905 251.2 13.8 13.1 5.9
33 1 6 1 36.222 72.444 1.51369 103.1 5.7 5.4 5.9
34 4 0 2 37.029 74.058 1.48527 44.3 2.4 2.3 6.0
35 6 3 0 37.639 75.279 1.46468 41.8 2.3 2.2 6.0
36 2 4 2 38.532 77.065 1.43583 67.5 3.7 3.5 6.0
37 5 4 1 38.817 77.634 1.42694 44.0 2.4 2.3 6.0
38 4 2 2 38.891 77.782 1.42465 90.4 5.0 4.7 6.0
39 3 6 1 40.181 80.363 1.38631 98.6 5.4 5.0 6.0
40 4 6 0 40.275 80.551 1.38362 22.9 1.3 1.2 6.1
41 2 7 0 40.378 80.756 1.38071 30.2 1.7 1.5 6.1
42 4 3 2 41.184 82.367 1.35838 121.9 6.7 6.2 6.1
43 1 7 1 42.224 84.447 1.33099 19.1 1.0 1.0 6.1
44 2 5 2 42.648 85.296 1.32025 80.8 4.4 4.1 6.1
45 7 1 1 43.628 87.257 1.29636 64.5 3.5 3.2 6.2
46 6 5 0 44.944 89.888 1.2662 29.2 1.6 1.5 6.2
47 7 2 1 44.983 89.967 1.26532 100.1 5.5 5.0 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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