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
2, syn, at 24'C, after annealing
Fe(0.5)Mg(0.5)Ti(2)O(5)
Orthorhombic B bmm Z = 4
R =0.031 NR =396
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 = 9.7454 alpha = 90.0
b = 10.0625 beta = 90.0
c = 3.7422 gamma = 90.0
Unit cell volume (cub. angs.) = 366.97
Molar volume ( cub.cm/mol.) = 55.26
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8061 0.25 0.0 0.65 Fe = 0.46, Mg = 0.46, Ti = 0.09
2 0.1337 0.4332 0.0 0.51 Fe = 0.02, Mg = 0.02, Ti = 0.96
3 0.2141 0.25 0.0 0.75 O = 1.00
4 0.0455 0.8866 0.0 0.75 O = 1.00
5 0.3141 0.9397 0.0 0.63 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.8061 0.25 0.0
2 2 0.1337 0.4332 0.0
3 3 0.2141 0.25 0.0
4 4 0.0455 0.8866 0.0
5 5 0.3141 0.9397 0.0
6 1 0.1939 0.75 0.0
7 2 0.8663 0.5668 0.0
8 3 0.7859 0.75 0.0
9 4 0.9545 0.1134 0.0
10 5 0.6859 0.0603 0.0
11 2 0.1337 0.0668 0.0
12 4 0.0455 0.6134 0.0
13 5 0.3141 0.5603 0.0
14 2 0.8663 0.9332 0.0
15 4 0.9545 0.3866 0.0
16 5 0.6859 0.4397 0.0
17 1 0.6939 0.75 0.5
18 2 0.3663 0.9332 0.5
19 3 0.2859 0.75 0.5
20 4 0.4545 0.3866 0.5
21 5 0.1859 0.4397 0.5
22 1 0.3061 0.25 0.5
23 2 0.6337 0.0668 0.5
24 3 0.7141 0.25 0.5
25 4 0.5455 0.6134 0.5
26 5 0.8141 0.5603 0.5
27 2 0.3663 0.5668 0.5
28 4 0.4545 0.1134 0.5
29 5 0.1859 0.0603 0.5
30 2 0.6337 0.4332 0.5
31 4 0.5455 0.8866 0.5
32 5 0.8141 0.9397 0.5
X-ray density (g/cm cub.) = 3.91
MU (1/cm) = 599.414 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 ,Ti 2.592 6
1.9952 4
2.2396 5
1.9952 4
2.2396 5
2.0748 3
2.0748 3
2 Fe ,Mg ,Ti 2.592 6
2.0031 3
2.0067 4
2.1741 5
1.8082 4
1.9401 5
1.9401 5
3 O 3.264 6
2.8792 4
2.8792 4
2.6871 5
2.6871 5
2.6871 5
2.6871 5
4 O 3.264 8
2.6716 5
2.8792 3
2.4484 4
2.7491 4
2.9031 5
2.9031 5
2.9786 5
2.9786 5
5 O 3.264 9
2.6716 4
2.6871 3
2.6871 3
2.9031 4
2.9031 4
2.5563 5
2.5563 5
2.9786 4
2.9786 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 10.241 20.481 0.099 60.37 2 55.4 275.5
2 2 0 0 10.578 21.155 0.103 56.45 2 86.1 620.9
3 2 1 0 11.768 23.537 0.114 45.2 4 24.5 80.5
4 2 2 0 14.806 29.612 0.143 27.81 4 41.4 141.8
5 1 0 1 14.835 29.67 0.143 27.69 4 151.0 1874.5
6 1 1 1 15.725 31.451 0.152 24.44 8 18.3 48.8
7 1 2 1 18.162 36.324 0.174 17.86 8 26.1 72.2
8 2 3 0 18.889 37.779 0.181 16.38 4 160.5 1253.7
9 0 4 0 20.828 41.656 0.199 13.19 2 25.6 12.8
10 3 0 1 21.384 42.768 0.204 12.43 4 94.8 331.6
11 4 0 0 21.539 43.078 0.205 12.23 2 82.6 123.9
12 1 3 1 21.696 43.393 0.207 12.03 8 73.2 383.1
13 3 1 1 22.043 44.085 0.21 11.61 8 24.6 41.8
14 4 1 0 22.194 44.387 0.211 11.43 4 13.2 6.0
15 2 4 0 23.588 47.175 0.224 9.96 4 91.9 249.9
16 3 2 1 23.932 47.864 0.227 9.64 8 26.1 38.9
17 4 2 0 24.074 48.147 0.228 9.51 4 96.6 263.5
18 1 4 1 25.986 51.972 0.245 7.99 8 21.3 21.5
19 3 3 1 26.855 53.71 0.253 7.42 8 39.7 69.4
20 4 3 0 26.985 53.97 0.254 7.34 4 119.9 313.4
21 0 0 2 28.557 57.115 0.267 6.45 2 244.2 571.1
22 2 5 0 28.742 57.484 0.269 6.36 4 99.4 186.5
23 3 4 1 30.616 61.232 0.285 5.52 8 61.1 122.2
24 0 2 2 30.666 61.331 0.285 5.5 4 34.1 19.0
25 4 4 0 30.736 61.472 0.286 5.47 4 15.7 4.0
26 2 0 2 30.802 61.604 0.286 5.44 4 57.4 53.2
27 1 5 1 30.859 61.718 0.287 5.42 8 13.2 5.6
28 5 0 1 31.16 62.32 0.289 5.31 4 14.4 3.3
29 2 1 2 31.314 62.628 0.291 5.25 8 15.4 7.4
30 5 1 1 31.669 63.338 0.293 5.12 8 35.9 39.2
31 0 6 0 32.232 64.463 0.298 4.93 2 176.7 228.5
32 2 2 2 32.824 65.647 0.303 4.74 8 29.5 24.4
33 5 2 1 33.17 66.339 0.306 4.63 8 109.8 331.9
34 6 0 0 33.415 66.83 0.308 4.56 2 70.2 33.4
35 6 1 0 33.905 67.811 0.312 4.42 4 73.4 70.9
36 2 6 0 34.336 68.672 0.315 4.31 4 58.3 43.5
37 3 5 1 35.091 70.182 0.321 4.12 8 77.0 145.2
38 4 5 0 35.203 70.406 0.322 4.1 4 2.3 0.1
39 2 3 2 35.264 70.529 0.323 4.08 8 118.2 338.8
40 6 2 0 35.358 70.716 0.323 4.06 4 15.8 3.0
41 5 3 1 35.599 71.197 0.325 4.01 8 105.2 263.2
42 1 6 1 36.272 72.543 0.331 3.86 8 72.7 121.2
43 0 4 2 36.568 73.136 0.333 3.8 4 21.8 5.3
44 4 0 2 37.067 74.134 0.337 3.71 4 65.0 46.6
45 4 1 2 37.537 75.073 0.341 3.62 8 2.6 0.1
46 6 3 0 37.725 75.449 0.342 3.59 4 65.1 45.2
47 2 4 2 38.566 77.131 0.348 3.45 8 63.4 82.6
48 5 4 1 38.889 77.779 0.351 3.41 8 51.7 54.0
49 4 2 2 38.934 77.867 0.351 3.4 8 71.8 104.2
50 3 6 1 40.246 80.491 0.361 3.22 8 78.3 117.3
51 4 6 0 40.352 80.705 0.362 3.21 4 51.4 25.2
52 2 7 0 40.447 80.894 0.363 3.2 4 59.0 33.1
53 6 4 0 40.958 81.916 0.366 3.14 4 19.2 3.4
54 4 3 2 41.232 82.463 0.368 3.11 8 87.4 141.2
55 1 7 1 42.287 84.575 0.376 3.01 8 33.6 20.3
56 2 5 2 42.692 85.383 0.379 2.98 8 73.1 94.6
57 5 5 1 43.009 86.017 0.381 2.95 8 32.0 17.9
58 7 0 1 43.275 86.55 0.383 2.93 4 39.2 13.4
59 7 1 1 43.728 87.457 0.386 2.9 8 63.7 69.9
60 4 4 2 44.412 88.823 0.391 2.86 8 12.6 2.7
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 10.241 20.481 5.03125 275.5 14.7 14.8 5.6
2 2 0 0 10.578 21.155 4.8727 620.9 33.1 33.3 5.6
3 2 1 0 11.768 23.537 4.38557 80.5 4.3 4.3 5.6
4 2 2 0 14.806 29.612 3.50023 141.8 7.6 7.6 5.6
5 1 0 1 14.835 29.67 3.49349 1874.5 100.0 100.0 5.6
6 1 1 1 15.725 31.451 3.30025 48.8 2.6 2.6 5.6
7 1 2 1 18.162 36.324 2.86956 72.2 3.9 3.8 5.7
8 2 3 0 18.889 37.779 2.76287 1253.7 66.9 66.4 5.7
9 3 0 1 21.384 42.768 2.45313 331.6 17.7 17.5 5.7
10 4 0 0 21.539 43.078 2.43635 123.9 6.6 6.5 5.7
11 1 3 1 21.696 43.393 2.41951 383.1 20.4 20.2 5.7
12 3 1 1 22.043 44.085 2.38333 41.8 2.2 2.2 5.7
13 2 4 0 23.588 47.175 2.23531 249.9 13.3 13.1 5.7
14 3 2 1 23.932 47.864 2.205 38.9 2.1 2.0 5.7
15 4 2 0 24.074 48.147 2.19278 263.5 14.1 13.8 5.7
16 1 4 1 25.986 51.972 2.04143 21.5 1.1 1.1 5.8
17 3 3 1 26.855 53.71 1.98007 69.4 3.7 3.6 5.8
18 4 3 0 26.985 53.97 1.97122 313.4 16.7 16.3 5.8
19 0 0 2 28.557 57.115 1.8711 571.1 30.5 29.6 5.8
20 2 5 0 28.742 57.484 1.86009 186.5 10.0 9.7 5.8
21 3 4 1 30.616 61.232 1.7563 122.2 6.5 6.3 5.8
22 0 2 2 30.666 61.331 1.75375 19.0 1.0 1.0 5.8
23 2 0 2 30.802 61.604 1.74674 53.2 2.8 2.7 5.8
24 5 1 1 31.669 63.338 1.70371 39.2 2.1 2.0 5.9
25 0 6 0 32.232 64.463 1.67708 228.5 12.2 11.7 5.9
26 2 2 2 32.824 65.647 1.65013 24.4 1.3 1.2 5.9
27 5 2 1 33.17 66.339 1.63486 331.9 17.7 16.9 5.9
28 6 0 0 33.415 66.83 1.62423 33.4 1.8 1.7 5.9
29 6 1 0 33.905 67.811 1.60348 70.9 3.8 3.6 5.9
30 2 6 0 34.336 68.672 1.58579 43.5 2.3 2.2 5.9
31 3 5 1 35.091 70.182 1.55591 145.2 7.7 7.4 5.9
32 2 3 2 35.264 70.529 1.54925 338.8 18.1 17.2 5.9
33 5 3 1 35.599 71.197 1.5366 263.2 14.0 13.3 5.9
34 1 6 1 36.272 72.543 1.51189 121.2 6.5 6.1 6.0
35 4 0 2 37.067 74.134 1.48397 46.6 2.5 2.3 6.0
36 6 3 0 37.725 75.449 1.46186 45.2 2.4 2.3 6.0
37 2 4 2 38.566 77.131 1.43478 82.6 4.4 4.1 6.0
38 5 4 1 38.889 77.779 1.42471 54.0 2.9 2.7 6.0
39 4 2 2 38.934 77.867 1.42334 104.2 5.6 5.2 6.0
40 3 6 1 40.246 80.491 1.38447 117.3 6.3 5.8 6.0
41 4 6 0 40.352 80.705 1.38143 25.2 1.3 1.3 6.1
42 2 7 0 40.447 80.894 1.37875 33.1 1.8 1.6 6.1
43 4 3 2 41.232 82.463 1.35708 141.2 7.5 7.0 6.1
44 1 7 1 42.287 84.575 1.32936 20.3 1.1 1.0 6.1
45 2 5 2 42.692 85.383 1.31916 94.6 5.0 4.6 6.1
46 7 1 1 43.728 87.457 1.29399 69.9 3.7 3.4 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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