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
9, at 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[5].
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 = 9.7602 alpha = 90.0
b = 9.9796 beta = 90.0
c = 3.7479 gamma = 90.0
Unit cell volume (cub. angs.) = 365.06
Molar volume ( cub.cm/mol.) = 54.97
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8055 0.25 0.0 0.5 Mg = 0.51, Ti = 0.49
2 0.1357 0.4369 0.0 0.55 Ti = 0.76, Mg = 0.24
3 0.2341 0.25 0.0 1.16 O = 1.00
4 0.0467 0.8841 0.0 0.83 O = 1.00
5 0.311 0.9304 0.0 0.67 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.8055 0.25 0.0
2 2 0.1357 0.4369 0.0
3 3 0.2341 0.25 0.0
4 4 0.0467 0.8841 0.0
5 5 0.311 0.9304 0.0
6 1 0.1945 0.75 0.0
7 2 0.8643 0.5631 0.0
8 3 0.7659 0.75 0.0
9 4 0.9533 0.1159 0.0
10 5 0.689 0.0696 0.0
11 2 0.1357 0.0631 0.0
12 4 0.0467 0.6159 0.0
13 5 0.311 0.5696 0.0
14 2 0.8643 0.9369 0.0
15 4 0.9533 0.3841 0.0
16 5 0.689 0.4304 0.0
17 1 0.6945 0.75 0.5
18 2 0.3643 0.9369 0.5
19 3 0.2659 0.75 0.5
20 4 0.4533 0.3841 0.5
21 5 0.189 0.4304 0.5
22 1 0.3055 0.25 0.5
23 2 0.6357 0.0631 0.5
24 3 0.7341 0.25 0.5
25 4 0.5467 0.6159 0.5
26 5 0.811 0.5696 0.5
27 2 0.3643 0.5631 0.5
28 4 0.4533 0.1159 0.5
29 5 0.189 0.0696 0.5
30 2 0.6357 0.4369 0.5
31 4 0.5467 0.8841 0.5
32 5 0.811 0.9304 0.5
X-ray density (g/cm cub.) = 3.64
MU (1/cm) = 396.238 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
1.9677 4
2.1293 5
1.9677 4
2.1293 5
1.9993 3
1.9993 3
2 Ti ,Mg 2.568 6
2.0979 3
1.9864 4
2.1636 5
1.8566 4
1.9459 5
1.9459 5
3 O 3.264 10
3.0499 4
3.0499 4
3.1432 4
3.1432 4
2.6356 5
2.6356 5
3.1432 4
3.1432 4
2.6356 5
2.6356 5
4 O 3.264 10
2.6207 5
3.0499 3
2.4864 4
2.6765 4
3.1432 3
3.1432 3
2.9779 5
2.9779 5
3.0029 5
3.0029 5
5 O 3.264 9
2.6207 4
2.6356 3
2.6356 3
2.9779 4
2.9779 4
2.619 5
2.619 5
3.0029 4
3.0029 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 8.88 17.761 0.1 80.99 2 52.7 337.1
2 2 0 0 9.082 18.163 0.102 77.35 2 85.8 855.0
3 2 1 0 10.12 20.239 0.114 61.87 4 15.8 46.2
4 1 0 1 12.718 25.436 0.143 38.4 4 135.5 2115.0
5 2 2 0 12.755 25.51 0.143 38.17 4 36.1 149.5
6 1 1 1 13.491 26.982 0.151 33.9 8 18.9 72.9
7 1 2 1 15.598 31.196 0.175 24.87 8 29.0 125.2
8 2 3 0 16.274 32.549 0.182 22.69 4 146.6 1463.0
9 0 4 0 17.983 35.967 0.2 18.25 2 18.3 9.2
10 3 0 1 18.272 36.543 0.204 17.63 4 74.9 297.0
11 4 0 0 18.402 36.804 0.205 17.36 2 61.9 99.7
12 1 3 1 18.633 37.267 0.207 16.88 8 53.7 292.1
13 3 1 1 18.837 37.675 0.21 16.48 8 13.3 17.6
14 4 1 0 18.964 37.929 0.211 16.24 4 16.3 13.0
15 2 4 0 20.289 40.577 0.225 13.98 4 82.4 285.2
16 3 2 1 20.455 40.909 0.227 13.73 8 9.7 7.8
17 4 2 0 20.573 41.147 0.228 13.55 4 95.9 374.1
18 1 4 1 22.284 44.568 0.246 11.33 8 16.3 18.1
19 3 3 1 22.94 45.879 0.253 10.61 8 38.5 94.6
20 4 3 0 23.048 46.096 0.254 10.5 4 124.3 486.7
21 0 0 2 24.271 48.541 0.267 9.34 2 228.3 730.4
22 2 5 0 24.643 49.285 0.271 9.02 4 93.5 236.9
23 0 2 2 26.045 52.09 0.285 7.95 4 34.2 28.0
24 3 4 1 26.105 52.21 0.286 7.91 8 64.6 198.0
25 2 0 2 26.124 52.247 0.286 7.9 4 56.4 75.4
26 4 4 0 26.204 52.407 0.287 7.84 4 10.7 2.7
27 1 5 1 26.379 52.758 0.288 7.73 8 21.8 22.0
28 5 0 1 26.418 52.836 0.289 7.7 4 20.2 9.5
29 2 1 2 26.553 53.106 0.29 7.61 8 10.5 5.0
30 5 1 1 26.844 53.688 0.293 7.42 8 28.2 35.5
31 0 6 0 27.588 55.176 0.301 6.98 2 158.4 262.5
32 2 2 2 27.813 55.626 0.303 6.85 8 25.0 25.7
33 5 2 1 28.095 56.19 0.306 6.69 8 91.6 336.9
34 6 0 0 28.263 56.526 0.307 6.6 2 57.6 32.9
35 6 1 0 28.671 57.341 0.311 6.39 4 67.3 87.0
36 2 6 0 29.293 58.586 0.318 6.09 4 62.0 70.2
37 3 5 1 29.817 59.634 0.323 5.85 8 70.0 172.4
38 2 3 2 29.834 59.667 0.323 5.85 8 108.3 411.6
39 6 2 0 29.871 59.742 0.323 5.83 4 27.9 13.6
40 4 5 0 29.907 59.814 0.324 5.81 4 0.0 0.0
41 5 3 1 30.104 60.207 0.326 5.73 8 104.2 373.1
42 1 6 1 30.849 61.698 0.333 5.43 8 54.3 96.0
43 0 4 2 30.936 61.872 0.334 5.39 4 17.6 5.0
44 4 0 2 31.217 62.434 0.336 5.29 4 51.6 42.2
45 4 1 2 31.601 63.201 0.34 5.15 8 5.2 0.8
46 6 3 0 31.81 63.62 0.342 5.07 4 48.5 35.8
47 2 4 2 32.532 65.064 0.349 4.83 8 56.9 94.0
48 4 2 2 32.737 65.474 0.351 4.77 8 71.0 144.4
49 5 4 1 32.789 65.578 0.352 4.75 8 43.3 53.6
50 3 6 1 34.004 68.009 0.363 4.4 8 56.5 84.4
51 4 6 0 34.088 68.177 0.364 4.38 4 34.5 15.6
52 2 7 0 34.255 68.511 0.365 4.33 4 61.8 49.7
53 6 4 0 34.422 68.844 0.367 4.29 4 8.7 1.0
54 4 3 2 34.587 69.174 0.368 4.25 8 90.5 208.5
55 1 7 1 35.692 71.384 0.379 3.99 8 45.7 50.1
56 2 5 2 35.838 71.677 0.38 3.95 8 69.5 114.6
57 5 5 1 36.084 72.169 0.382 3.9 8 30.2 21.4
58 7 0 1 36.117 72.234 0.383 3.89 4 43.6 22.2
59 7 1 1 36.475 72.949 0.386 3.82 8 64.5 95.5
60 4 4 2 37.105 74.209 0.392 3.7 8 8.0 1.4
61 7 2 1 37.54 75.08 0.396 3.62 8 81.9 146.0
62 6 5 0 37.653 75.305 0.397 3.6 4 60.5 39.6
63 0 8 0 38.133 76.265 0.401 3.52 2 32.2 5.5
64 0 6 2 38.259 76.518 0.402 3.5 4 120.7 153.1
65 1 0 3 38.433 76.866 0.403 3.47 4 71.7 53.6
66 3 7 1 38.658 77.317 0.405 3.44 8 23.6 11.5
67 4 7 0 38.738 77.476 0.406 3.43 4 17.9 3.3
68 1 1 3 38.783 77.566 0.407 3.42 8 11.3 2.6
69 6 0 2 38.832 77.665 0.407 3.41 4 46.1 21.8
70 8 0 0 39.151 78.302 0.41 3.37 2 3.0 0.0
71 6 1 2 39.181 78.363 0.41 3.36 8 53.8 58.4
72 7 3 1 39.293 78.586 0.411 3.35 8 22.4 10.1
73 8 1 0 39.499 78.998 0.413 3.32 4 7.4 0.5
74 2 8 0 39.594 79.187 0.414 3.31 4 5.7 0.3
75 2 6 2 39.719 79.438 0.415 3.29 8 47.4 44.4
76 1 2 3 39.828 79.655 0.416 3.28 8 18.2 6.5
77 5 6 1 39.956 79.913 0.417 3.26 8 3.4 0.2
78 6 2 2 40.223 80.446 0.419 3.23 8 20.2 7.9
79 4 5 2 40.255 80.509 0.419 3.22 8 1.5 0.0
80 8 2 0 40.539 81.078 0.422 3.19 4 49.3 23.3
81 1 8 1 40.962 81.924 0.426 3.14 8 10.1 1.9
82 3 0 3 41.335 82.671 0.429 3.1 4 55.2 28.3
83 6 6 0 41.479 82.958 0.43 3.09 4 37.1 12.7
84 1 3 3 41.554 83.108 0.431 3.08 8 44.3 36.3
85 3 1 3 41.679 83.358 0.432 3.07 8 14.3 3.8
86 7 4 1 41.713 83.426 0.432 3.07 8 18.9 6.5
87 6 3 2 41.946 83.892 0.434 3.04 8 38.2 26.7
88 8 3 0 42.259 84.519 0.437 3.01 4 15.7 2.2
89 3 2 3 42.708 85.417 0.44 2.98 8 1.5 0.0
90 3 8 1 43.83 87.66 0.45 2.9 8 21.6 8.1
91 4 8 0 43.908 87.815 0.45 2.89 4 81.3 57.4
92 1 4 3 43.952 87.903 0.451 2.89 8 5.7 0.6
93 4 6 2 44.031 88.062 0.451 2.88 8 29.7 15.2
94 2 7 2 44.186 88.372 0.452 2.87 8 49.9 43.0
95 6 4 2 44.341 88.683 0.454 2.86 8 7.9 1.1
96 3 3 3 44.417 88.835 0.454 2.86 8 22.9 9.0
97 5 7 1 44.42 88.839 0.454 2.86 8 16.1 4.4
98 8 4 0 44.653 89.306 0.456 2.85 4 6.2 0.3
99 7 5 1 44.792 89.584 0.457 2.84 8 52.0 46.0
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 8.88 17.761 4.9898 337.1 15.9 16.0 5.6
2 2 0 0 9.082 18.163 4.8801 855.0 40.4 40.6 5.6
3 2 1 0 10.12 20.239 4.384 46.2 2.2 2.2 5.6
4 1 0 1 12.718 25.436 3.49881 2115.0 100.0 100.0 5.6
5 2 2 0 12.755 25.51 3.48889 149.5 7.1 7.1 5.6
6 1 1 1 13.491 26.982 3.30177 72.9 3.4 3.4 5.6
7 1 2 1 15.598 31.196 2.86473 125.2 5.9 5.9 5.6
8 2 3 0 16.274 32.549 2.74868 1463.0 69.2 68.8 5.6
9 3 0 1 18.272 36.543 2.45686 297.0 14.0 13.9 5.7
10 4 0 0 18.402 36.804 2.44005 99.7 4.7 4.7 5.7
11 1 3 1 18.633 37.267 2.41082 292.1 13.8 13.7 5.7
12 2 4 0 20.289 40.577 2.22143 285.2 13.5 13.3 5.7
13 4 2 0 20.573 41.147 2.192 374.1 17.7 17.4 5.7
14 3 3 1 22.94 45.879 1.97628 94.6 4.5 4.4 5.7
15 4 3 0 23.048 46.096 1.9675 486.7 23.0 22.6 5.7
16 0 0 2 24.271 48.541 1.87395 730.4 34.5 33.8 5.7
17 2 5 0 24.643 49.285 1.84738 236.9 11.2 10.9 5.7
18 0 2 2 26.045 52.09 1.75431 28.0 1.3 1.3 5.8
19 3 4 1 26.105 52.21 1.75056 273.3 12.9 12.6 5.8
20 1 5 1 26.379 52.758 1.73367 22.0 1.0 1.0 5.8
21 5 1 1 26.844 53.688 1.70581 35.5 1.7 1.6 5.8
22 0 6 0 27.588 55.176 1.66327 262.5 12.4 12.0 5.8
23 2 2 2 27.813 55.626 1.65088 25.7 1.2 1.2 5.8
24 5 2 1 28.095 56.19 1.63563 336.9 15.9 15.4 5.8
25 6 0 0 28.263 56.526 1.6267 32.9 1.6 1.5 5.8
26 6 1 0 28.671 57.341 1.60551 87.0 4.1 4.0 5.8
27 2 6 0 29.293 58.586 1.57434 70.2 3.3 3.2 5.8
28 2 3 2 29.834 59.667 1.54835 584.0 27.6 26.6 5.8
29 5 3 1 30.104 60.207 1.53575 373.1 17.6 17.0 5.8
30 1 6 1 30.849 61.698 1.50217 96.0 4.5 4.4 5.8
31 4 0 2 31.217 62.434 1.48622 42.2 2.0 1.9 5.8
32 6 3 0 31.81 63.62 1.46133 35.8 1.7 1.6 5.9
33 2 4 2 32.532 65.064 1.43237 94.0 4.4 4.2 5.9
34 4 2 2 32.737 65.474 1.42438 144.4 6.8 6.5 5.9
35 5 4 1 32.789 65.578 1.42237 53.6 2.5 2.4 5.9
36 3 6 1 34.004 68.009 1.37733 84.4 4.0 3.8 5.9
37 2 7 0 34.255 68.511 1.36846 49.7 2.3 2.2 5.9
38 4 3 2 34.587 69.174 1.35695 208.5 9.9 9.4 5.9
39 1 7 1 35.692 71.384 1.32026 50.1 2.4 2.2 5.9
40 2 5 2 35.838 71.677 1.31559 114.6 5.4 5.1 5.9
41 5 5 1 36.084 72.169 1.30783 21.4 1.0 1.0 5.9
42 7 0 1 36.117 72.234 1.30681 22.2 1.0 1.0 5.9
43 7 1 1 36.475 72.949 1.29575 95.5 4.5 4.3 6.0
44 7 2 1 37.54 75.08 1.26417 146.0 6.9 6.5 6.0
45 6 5 0 37.653 75.305 1.26095 39.6 1.9 1.8 6.0
46 0 6 2 38.259 76.518 1.24395 153.1 7.2 6.8 6.0
47 1 0 3 38.433 76.866 1.23919 53.6 2.5 2.4 6.0
48 6 0 2 38.832 77.665 1.22843 21.8 1.0 1.0 6.0
49 6 1 2 39.181 78.363 1.21923 58.4 2.8 2.6 6.0
50 2 6 2 39.719 79.438 1.20541 44.4 2.1 2.0 6.0
51 8 2 0 40.539 81.078 1.18511 23.3 1.1 1.0 6.1
52 3 0 3 41.335 82.671 1.16627 28.3 1.3 1.2 6.1
53 1 3 3 41.554 83.108 1.16123 36.3 1.7 1.6 6.1
54 6 3 2 41.946 83.892 1.15237 26.7 1.3 1.2 6.1
55 4 8 0 43.908 87.815 1.11071 57.4 2.7 2.5 6.2
56 2 7 2 44.186 88.372 1.10515 43.0 2.0 1.8 6.2
57 7 5 1 44.792 89.584 1.09331 46.0 2.2 2.0 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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