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
6, at 1.0 GPa
MgTi(2)O(5)
Orthorhombic B bmm Z = 4
Bbmm
15 .10 .1901
Ref.Str.:
Yang H, Hazen R.M. (1999)
* Amer. Mineral., 84, 130-137
Reserv:
In original - karrooite[2].
All structure data from 0.0 GPa upto 7.5 GPa
see in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.7131 alpha = 90.0
b = 10.019 beta = 90.0
c = 3.7363 gamma = 90.0
Unit cell volume (cub. angs.) = 363.6
Molar volume ( cub.cm/mol.) = 54.75
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.805 0.25 0.0 0.51 Mg = 0.93, Ti = 0.07
2 0.1334 0.4332 0.0 0.39 Ti = 0.96, Mg = 0.04
3 0.2195 0.25 0.0 0.63 O = 1.00
4 0.0459 0.8862 0.0 0.71 O = 1.00
5 0.314 0.938 0.0 0.54 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.805 0.25 0.0
2 2 0.1334 0.4332 0.0
3 3 0.2195 0.25 0.0
4 4 0.0459 0.8862 0.0
5 5 0.314 0.938 0.0
6 1 0.195 0.75 0.0
7 2 0.8666 0.5668 0.0
8 3 0.7805 0.75 0.0
9 4 0.9541 0.1138 0.0
10 5 0.686 0.062 0.0
11 2 0.1334 0.0668 0.0
12 4 0.0459 0.6138 0.0
13 5 0.314 0.562 0.0
14 2 0.8666 0.9332 0.0
15 4 0.9541 0.3862 0.0
16 5 0.686 0.438 0.0
17 1 0.695 0.75 0.5
18 2 0.3666 0.9332 0.5
19 3 0.2805 0.75 0.5
20 4 0.4541 0.3862 0.5
21 5 0.186 0.438 0.5
22 1 0.305 0.25 0.5
23 2 0.6334 0.0668 0.5
24 3 0.7195 0.25 0.5
25 4 0.5459 0.6138 0.5
26 5 0.814 0.562 0.5
27 2 0.3666 0.5668 0.5
28 4 0.4541 0.1138 0.5
29 5 0.186 0.062 0.5
30 2 0.6334 0.4332 0.5
31 4 0.5459 0.8862 0.5
32 5 0.814 0.938 0.5
X-ray density (g/cm cub.) = 3.65
MU (1/cm) = 397.825 Mass attenuation coefficient (cm**2/g) = 108.868
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mg ,Ti 2.568 6
1.9898 4
2.2099 5
1.9898 4
2.2099 5
2.0444 3
2.0444 3
2 Ti ,Mg 2.568 6
2.017 3
1.9991 4
2.1777 5
1.8041 4
1.9374 5
1.9374 5
3 O 3.264 12
3.2579 5
2.9168 4
3.2579 5
2.9168 4
3.2472 4
3.2472 4
2.6728 5
2.6728 5
3.2472 4
3.2472 4
2.6728 5
2.6728 5
4 O 3.264 10
2.6553 5
2.9168 3
2.4485 4
2.7292 4
3.2472 3
3.2472 3
2.9059 5
2.9059 5
2.972 5
2.972 5
5 O 3.264 10
3.2579 3
2.6553 4
2.6728 3
2.6728 3
2.9059 4
2.9059 4
2.565 5
2.565 5
2.972 4
2.972 4
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 2 0 8.845 17.69 0.1 81.66 2 78.4 759.8
2 2 0 0 9.126 18.252 0.103 76.57 2 69.0 551.4
3 2 1 0 10.152 20.304 0.114 61.46 4 38.7 278.9
4 1 0 1 12.761 25.522 0.143 38.13 4 143.0 2358.3
5 2 2 0 12.762 25.524 0.143 38.12 4 26.2 79.2
6 1 1 1 13.526 27.052 0.152 33.72 8 1.8 0.7
7 1 2 1 15.613 31.226 0.175 24.82 8 34.7 181.2
8 2 3 0 16.255 32.51 0.182 22.75 4 149.3 1534.1
9 0 4 0 17.91 35.821 0.2 18.42 2 3.6 0.4
10 3 0 1 18.349 36.698 0.204 17.47 4 75.6 302.4
11 4 0 0 18.494 36.989 0.206 17.16 2 83.6 181.7
12 1 3 1 18.624 37.248 0.207 16.9 8 54.1 299.6
13 3 1 1 18.909 37.817 0.21 16.35 8 14.6 21.1
14 4 1 0 19.05 38.1 0.212 16.08 4 31.4 48.0
15 2 4 0 20.244 40.488 0.225 14.05 4 77.9 257.7
16 3 2 1 20.509 41.018 0.227 13.65 8 7.3 4.4
17 4 2 0 20.641 41.283 0.229 13.46 4 97.6 387.9
18 1 4 1 22.249 44.498 0.246 11.37 8 28.1 54.3
19 3 3 1 22.971 45.941 0.253 10.58 8 50.3 161.8
20 4 3 0 23.092 46.183 0.255 10.46 4 104.7 347.1
21 0 0 2 24.351 48.702 0.268 9.27 2 230.2 743.3
22 2 5 0 24.573 49.145 0.27 9.08 4 111.0 338.3
23 0 2 2 26.108 52.215 0.286 7.91 4 50.6 61.4
24 3 4 1 26.109 52.219 0.286 7.91 8 46.9 105.4
25 2 0 2 26.217 52.434 0.287 7.83 4 46.2 50.6
26 4 4 0 26.22 52.439 0.287 7.83 4 16.1 6.2
27 1 5 1 26.318 52.636 0.288 7.77 8 29.6 41.3
28 5 0 1 26.546 53.091 0.29 7.62 4 33.3 25.6
29 2 1 2 26.642 53.284 0.291 7.55 8 25.8 30.5
30 5 1 1 26.967 53.934 0.294 7.35 8 38.0 64.1
31 0 6 0 27.47 54.941 0.299 7.04 2 164.3 287.7
32 2 2 2 27.89 55.779 0.304 6.81 8 18.9 14.7
33 5 2 1 28.205 56.409 0.307 6.64 8 95.3 364.4
34 6 0 0 28.413 56.825 0.309 6.53 2 57.6 32.8
35 6 1 0 28.815 57.631 0.313 6.32 4 62.7 75.2
36 2 6 0 29.196 58.392 0.317 6.14 4 49.3 45.1
37 3 5 1 29.793 59.586 0.323 5.86 8 71.0 179.0
38 2 3 2 29.892 59.783 0.323 5.82 8 111.5 437.9
39 4 5 0 29.894 59.787 0.324 5.82 4 14.9 3.9
40 6 2 0 30.003 60.006 0.325 5.77 4 26.7 12.4
41 5 3 1 30.193 60.386 0.326 5.69 8 104.7 377.7
42 1 6 1 30.76 61.521 0.332 5.46 8 67.5 150.3
43 0 4 2 30.956 61.912 0.334 5.38 4 6.2 0.6
44 4 0 2 31.347 62.695 0.338 5.24 4 67.0 71.2
45 4 1 2 31.727 63.454 0.341 5.1 8 16.1 8.0
46 6 3 0 31.923 63.845 0.343 5.03 4 77.3 91.0
47 2 4 2 32.566 65.132 0.349 4.82 8 53.7 84.0
48 4 2 2 32.852 65.704 0.352 4.73 8 73.4 154.3
49 5 4 1 32.854 65.707 0.352 4.73 8 39.3 44.1
50 3 6 1 33.95 67.901 0.363 4.41 8 65.6 115.0
51 4 6 0 34.044 68.089 0.363 4.39 4 53.3 37.7
52 2 7 0 34.129 68.258 0.364 4.36 4 50.5 33.7
53 6 4 0 34.51 69.02 0.368 4.27 4 8.8 1.0
54 4 3 2 34.685 69.37 0.369 4.22 8 76.5 149.6
55 1 7 1 35.573 71.146 0.378 4.01 8 23.2 13.1
56 2 5 2 35.846 71.692 0.38 3.95 8 83.2 165.5
57 5 5 1 36.121 72.242 0.383 3.89 8 34.2 27.6
58 7 0 1 36.311 72.622 0.384 3.85 4 47.2 26.0
59 7 1 1 36.665 73.33 0.388 3.78 8 57.5 75.7
60 4 4 2 37.18 74.36 0.392 3.69 8 13.0 3.8
61 6 5 0 37.712 75.425 0.397 3.59 4 56.5 34.7
62 7 2 1 37.72 75.44 0.397 3.59 8 81.8 145.4
63 0 8 0 37.956 75.912 0.399 3.55 2 48.7 12.8
64 0 6 2 38.222 76.444 0.402 3.51 4 126.7 170.3
65 3 7 1 38.571 77.142 0.405 3.45 8 25.2 13.3
66 1 0 3 38.576 77.151 0.405 3.45 4 76.8 61.7
67 4 7 0 38.66 77.321 0.406 3.44 4 10.0 1.0
68 1 1 3 38.923 77.845 0.408 3.4 8 0.7 0.0
69 6 0 2 39.022 78.043 0.409 3.39 4 45.4 21.1
70 6 1 2 39.367 78.735 0.412 3.34 8 50.6 51.7
71 8 0 0 39.377 78.755 0.412 3.34 2 15.7 1.2
72 2 8 0 39.433 78.866 0.412 3.33 4 9.7 1.0
73 7 3 1 39.457 78.914 0.413 3.33 8 45.1 40.9
74 2 6 2 39.696 79.392 0.415 3.29 8 38.2 29.0
75 8 1 0 39.722 79.445 0.415 3.29 4 2.1 0.0
76 1 2 3 39.958 79.916 0.417 3.26 8 22.3 9.8
77 5 6 1 39.962 79.923 0.417 3.26 8 12.4 3.0
78 4 5 2 40.304 80.608 0.42 3.22 8 10.1 2.0
79 6 2 2 40.4 80.8 0.421 3.21 8 20.0 7.8
80 8 2 0 40.753 81.505 0.424 3.17 4 52.4 26.3
81 1 8 1 40.807 81.615 0.424 3.16 8 16.8 5.4
82 3 0 3 41.503 83.007 0.43 3.09 4 56.0 29.3
83 6 6 0 41.507 83.015 0.43 3.09 4 35.8 12.0
84 1 3 3 41.67 83.34 0.432 3.07 8 44.4 36.6
85 3 1 3 41.844 83.689 0.433 3.05 8 14.6 3.9
86 7 4 1 41.856 83.712 0.433 3.05 8 24.1 10.8
87 6 3 2 42.108 84.216 0.435 3.03 8 62.1 70.7
88 8 3 0 42.458 84.916 0.438 3.0 4 20.5 3.8
89 3 2 3 42.865 85.729 0.442 2.96 8 1.5 0.0
90 3 8 1 43.704 87.409 0.448 2.9 8 27.0 12.8
91 4 8 0 43.792 87.583 0.449 2.9 4 89.1 69.5
92 1 4 3 44.048 88.096 0.451 2.88 8 13.3 3.1
93 4 6 2 44.05 88.1 0.451 2.88 8 45.3 35.9
94 2 7 2 44.129 88.258 0.452 2.88 8 40.5 28.5
95 5 7 1 44.39 88.78 0.454 2.86 8 1.0 0.0
96 6 4 2 44.484 88.967 0.455 2.86 8 7.1 0.9
97 3 3 3 44.56 89.12 0.455 2.85 8 32.3 18.0
98 8 4 0 44.832 89.664 0.458 2.84 4 15.4 2.0
99 7 5 1 44.91 89.821 0.458 2.83 8 53.4 48.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 8.845 17.69 5.0095 759.8 31.2 31.3 5.6
2 2 0 0 9.126 18.252 4.85655 551.4 22.6 22.7 5.6
3 2 1 0 10.152 20.304 4.37019 278.9 11.4 11.5 5.6
4 1 0 1 12.761 25.522 3.4872 2437.4 100.0 100.0 5.6
5 1 2 1 15.613 31.226 2.86204 181.2 7.4 7.4 5.6
6 2 3 0 16.255 32.51 2.75182 1534.1 62.9 62.6 5.6
7 3 0 1 18.349 36.698 2.44683 302.4 12.4 12.3 5.7
8 4 0 0 18.494 36.989 2.42828 181.7 7.5 7.4 5.7
9 1 3 1 18.624 37.248 2.41197 299.6 12.3 12.2 5.7
10 4 1 0 19.05 38.1 2.35995 48.0 2.0 1.9 5.7
11 2 4 0 20.244 40.488 2.22612 257.7 10.6 10.4 5.7
12 4 2 0 20.641 41.283 2.18509 387.9 15.9 15.7 5.7
13 1 4 1 22.249 44.498 2.03436 54.3 2.2 2.2 5.7
14 3 3 1 22.971 45.941 1.97377 161.8 6.6 6.5 5.7
15 4 3 0 23.092 46.183 1.96399 347.1 14.2 14.0 5.7
16 0 0 2 24.351 48.702 1.86815 743.3 30.5 29.8 5.7
17 2 5 0 24.573 49.145 1.85233 338.3 13.9 13.6 5.7
18 3 4 1 26.109 52.219 1.75029 166.7 6.8 6.7 5.8
19 2 0 2 26.217 52.434 1.7436 56.8 2.3 2.3 5.8
20 1 5 1 26.318 52.636 1.7374 41.3 1.7 1.6 5.8
21 5 0 1 26.546 53.091 1.72357 25.6 1.0 1.0 5.8
22 2 1 2 26.642 53.284 1.71778 30.5 1.3 1.2 5.8
23 5 1 1 26.967 53.934 1.69862 64.1 2.6 2.6 5.8
24 0 6 0 27.47 54.941 1.66983 287.7 11.8 11.5 5.8
25 5 2 1 28.205 56.409 1.6298 364.4 14.9 14.5 5.8
26 6 0 0 28.413 56.825 1.61885 32.8 1.3 1.3 5.8
27 6 1 0 28.815 57.631 1.59812 75.2 3.1 3.0 5.8
28 2 6 0 29.196 58.392 1.5791 45.1 1.8 1.8 5.8
29 3 5 1 29.793 59.586 1.55028 179.0 7.3 7.1 5.8
30 2 3 2 29.892 59.783 1.54563 441.8 18.1 17.5 5.8
31 5 3 1 30.193 60.386 1.53163 377.7 15.5 14.9 5.8
32 1 6 1 30.76 61.521 1.50607 150.3 6.2 5.9 5.8
33 4 0 2 31.347 62.695 1.48067 71.2 2.9 2.8 5.8
34 6 3 0 31.923 63.845 1.45673 91.0 3.7 3.6 5.9
35 2 4 2 32.566 65.132 1.43102 84.0 3.4 3.3 5.9
36 4 2 2 32.852 65.704 1.41994 198.4 8.1 7.8 5.9
37 3 6 1 33.95 67.901 1.37926 115.0 4.7 4.5 5.9
38 4 6 0 34.044 68.089 1.37591 37.7 1.5 1.5 5.9
39 2 7 0 34.129 68.258 1.3729 33.7 1.4 1.3 5.9
40 4 3 2 34.685 69.37 1.3536 149.6 6.1 5.8 5.9
41 2 5 2 35.846 71.692 1.31535 165.5 6.8 6.4 5.9
42 5 5 1 36.121 72.242 1.30669 27.6 1.1 1.1 5.9
43 7 0 1 36.311 72.622 1.30078 26.0 1.1 1.0 6.0
44 7 1 1 36.665 73.33 1.28995 75.7 3.1 2.9 6.0
45 7 2 1 37.72 75.44 1.25903 180.0 7.4 6.9 6.0
46 0 6 2 38.222 76.444 1.24498 170.3 7.0 6.5 6.0
47 1 0 3 38.576 77.151 1.23532 75.0 3.1 2.9 6.0
48 6 1 2 39.367 78.735 1.2144 52.9 2.2 2.0 6.0
49 7 3 1 39.457 78.914 1.21208 40.9 1.7 1.6 6.0
50 2 6 2 39.696 79.392 1.20599 29.1 1.2 1.1 6.0
51 8 2 0 40.753 81.505 1.17998 26.3 1.1 1.0 6.1
52 3 0 3 41.503 83.007 1.1624 41.2 1.7 1.6 6.1
53 1 3 3 41.67 83.34 1.1586 36.6 1.5 1.4 6.1
54 6 3 2 42.108 84.216 1.14876 70.7 2.9 2.7 6.1
55 4 8 0 43.792 87.583 1.11306 69.5 2.9 2.6 6.2
56 4 6 2 44.05 88.1 1.10786 38.9 1.6 1.5 6.2
57 2 7 2 44.129 88.258 1.10629 28.5 1.2 1.1 6.2
58 7 5 1 44.91 89.821 1.09105 48.8 2.0 1.8 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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