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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FORSTERITE
22, t-olivine, at 25.0 GPa, f-olivine, s-forsterite
Mg(2)SiO(4)
Orthorhombic P bnm Z = 4
Pbnm
9 .7 .1998
Ref.Str.:
Wentzcovitch R., Stixrude L. (1997)
* Amer. Mineral., 82, 663-671
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.547 alpha = 90.0
b = 9.402 beta = 90.0
c = 5.567 gamma = 90.0
Unit cell volume (cub. angs.) = 237.99
Molar volume ( cub.cm/mol.) = 35.84
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4275 0.0955 0.25 0.0 Si = 1.00
2 0.0 0.0 0.0 0.0 Mg = 1.00
3 0.9882 0.2733 0.25 0.0 Mg = 1.00
4 0.7741 0.0906 0.25 0.0 O = 1.00
5 0.2263 0.4392 0.25 0.0 O = 1.00
6 0.2643 0.1677 0.0231 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4275 0.0955 0.25
2 2 0.0 0.0 0.0
3 3 0.9882 0.2733 0.25
4 4 0.7741 0.0906 0.25
5 5 0.2263 0.4392 0.25
6 6 0.2643 0.1677 0.0231
7 1 0.5725 0.9045 0.75
8 3 0.0118 0.7267 0.75
9 4 0.2259 0.9094 0.75
10 5 0.7737 0.5608 0.75
11 6 0.7357 0.8323 0.9769
12 2 0.0 0.0 0.5
13 6 0.7357 0.8323 0.5231
14 6 0.2643 0.1677 0.4769
15 1 0.0725 0.5955 0.25
16 2 0.5 0.5 0.0
17 3 0.5118 0.7733 0.25
18 4 0.7259 0.5906 0.25
19 5 0.2737 0.9392 0.25
20 6 0.2357 0.6677 0.0231
21 1 0.9275 0.4045 0.75
22 3 0.4882 0.2267 0.75
23 4 0.2741 0.4094 0.75
24 5 0.7263 0.0608 0.75
25 6 0.7643 0.3323 0.9769
26 2 0.5 0.5 0.5
27 6 0.7643 0.3323 0.5231
28 6 0.2357 0.6677 0.4769
X-ray density (g/cm cub.) = 3.93
MU (1/cm) = 120.369 Mass attenuation coefficient (cm**2/g) = 30.665
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.1 4
1.5767 4
1.6146 6
1.6146 6
1.6274 5
2 Mg 2.52 6
1.9281 4
1.9867 6
1.9281 4
1.9867 6
1.9526 5
1.9526 5
3 Mg 2.52 6
1.9744 4
1.8987 5
2.039 6
2.039 6
1.912 6
1.912 6
4 O 3.264 12
2.6626 6
2.7376 6
2.8705 6
2.8705 6
2.6626 6
2.7376 6
2.6808 5
2.6839 5
2.806 5
2.806 5
2.7345 6
2.7345 6
5 O 3.264 12
2.8533 6
2.8533 6
2.6808 4
2.6839 4
2.4926 6
2.806 4
2.806 4
3.0506 6
2.7811 6
3.0506 6
2.7811 6
2.4926 6
6 O 3.264 12
2.7376 4
2.6626 4
2.8533 5
2.8705 4
2.5263 6
3.0407 6
2.4926 5
2.7345 4
2.7811 5
3.0506 5
2.7622 6
2.7622 6
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 9.431 18.861 0.106 71.57 2 22.9 132.5
2 1 1 0 10.846 21.693 0.122 53.58 4 2.8 3.0
3 0 2 1 12.384 24.768 0.139 40.61 4 43.2 535.6
4 1 0 1 12.634 25.269 0.142 38.94 4 24.5 165.5
5 1 1 1 13.507 27.015 0.152 33.81 8 18.7 167.1
6 1 2 0 13.632 27.264 0.153 33.16 4 22.2 115.0
7 1 2 1 15.861 31.721 0.177 23.99 8 12.9 56.7
8 0 0 2 16.065 32.13 0.18 23.33 2 43.4 155.1
9 1 3 0 17.368 34.736 0.194 19.7 4 61.7 529.1
10 0 2 2 18.76 37.52 0.209 16.63 4 7.8 7.1
11 0 4 0 19.13 38.26 0.213 15.93 2 1.3 0.1
12 1 3 1 19.209 38.418 0.214 15.79 8 59.2 781.2
13 1 1 2 19.551 39.102 0.217 15.18 8 66.7 954.0
14 2 0 0 19.804 39.609 0.22 14.75 2 9.4 4.6
15 2 1 0 20.4 40.8 0.226 13.81 4 29.5 84.9
16 0 4 1 20.838 41.675 0.231 13.17 4 34.0 107.8
17 1 2 2 21.315 42.63 0.236 12.52 8 49.4 432.3
18 1 4 0 21.648 43.296 0.239 12.09 4 60.5 312.4
19 2 1 1 22.026 44.052 0.243 11.63 8 34.2 192.3
20 2 2 0 22.108 44.216 0.244 11.54 4 8.3 5.6
21 1 4 1 23.204 46.407 0.256 10.34 8 3.3 1.6
22 2 2 1 23.639 47.279 0.26 9.91 8 2.8 1.1
23 1 3 2 24.019 48.039 0.264 9.56 8 16.0 34.8
24 2 3 0 24.744 49.488 0.272 8.94 4 23.3 34.3
25 0 4 2 25.399 50.798 0.278 8.42 4 25.6 39.0
26 2 0 2 25.942 51.884 0.284 8.03 4 20.5 23.8
27 2 3 1 26.158 52.316 0.286 7.87 8 3.8 1.6
28 1 5 0 26.314 52.627 0.288 7.77 4 37.8 78.5
29 2 1 2 26.427 52.855 0.289 7.69 8 15.7 26.8
30 0 2 3 26.504 53.009 0.29 7.64 4 14.4 11.3
31 1 0 3 26.637 53.274 0.291 7.56 4 1.5 0.1
32 1 1 3 27.114 54.227 0.296 7.26 8 16.4 27.6
33 1 4 2 27.462 54.924 0.299 7.05 8 7.8 6.1
34 1 5 1 27.67 55.34 0.301 6.93 8 21.7 46.1
35 2 2 2 27.849 55.698 0.303 6.83 8 85.3 701.4
36 2 4 0 28.123 56.246 0.306 6.68 4 64.6 196.7
37 1 2 3 28.512 57.023 0.31 6.47 8 19.2 33.6
38 2 4 1 29.423 58.846 0.319 6.03 8 37.4 118.8
39 0 6 0 29.443 58.887 0.319 6.02 2 13.2 3.7
40 2 3 2 30.118 60.235 0.326 5.72 8 21.9 38.8
41 0 6 1 30.708 61.416 0.331 5.48 4 51.9 104.1
42 1 3 3 30.749 61.499 0.332 5.46 8 50.4 195.7
43 3 1 0 30.982 61.965 0.334 5.37 4 23.6 21.2
44 1 6 0 31.328 62.656 0.337 5.24 4 10.5 4.1
45 1 5 2 31.505 63.01 0.339 5.18 8 18.9 26.2
46 3 0 1 31.783 63.567 0.342 5.08 4 21.1 16.0
47 0 4 3 31.929 63.858 0.343 5.03 4 44.6 70.7
48 2 5 0 32.113 64.227 0.345 4.97 4 0.4 0.0
49 3 1 1 32.211 64.423 0.346 4.93 8 18.8 24.6
50 3 2 0 32.274 64.549 0.347 4.91 4 27.9 27.0
51 1 6 1 32.55 65.099 0.349 4.82 8 2.9 0.6
52 2 1 3 32.823 65.645 0.352 4.74 8 26.4 46.8
53 2 4 2 33.134 66.267 0.355 4.64 8 23.7 36.7
54 2 5 1 33.319 66.639 0.357 4.59 8 32.4 67.9
55 3 2 1 33.477 66.955 0.358 4.54 8 15.2 14.8
56 0 0 4 33.605 67.21 0.359 4.51 2 137.1 299.1
57 1 4 3 33.734 67.467 0.36 4.47 8 3.0 0.6
58 2 2 3 34.077 68.154 0.364 4.38 8 17.0 17.8
59 0 6 2 34.34 68.68 0.366 4.31 4 120.2 439.7
60 3 3 0 34.369 68.739 0.366 4.3 4 35.9 39.1
61 0 2 4 35.254 70.509 0.375 4.08 4 16.1 7.5
62 3 3 1 35.537 71.075 0.377 4.02 8 40.4 92.7
63 3 1 2 35.764 71.527 0.379 3.97 8 38.3 82.2
64 1 1 4 35.773 71.546 0.379 3.97 8 1.2 0.1
65 1 6 2 36.086 72.171 0.382 3.9 8 11.5 7.3
66 2 3 3 36.121 72.242 0.383 3.89 8 0.9 0.0
67 2 6 0 36.656 73.313 0.388 3.79 4 12.3 4.1
68 1 7 0 36.726 73.452 0.388 3.77 4 61.0 99.1
69 2 5 2 36.821 73.641 0.389 3.75 8 7.5 3.0
70 3 2 2 36.972 73.944 0.39 3.73 8 67.3 238.4
71 1 2 4 36.981 73.962 0.39 3.72 8 11.1 6.4
72 3 4 0 37.208 74.416 0.393 3.68 4 57.8 86.7
73 1 5 3 37.394 74.788 0.394 3.65 8 16.8 14.5
74 2 6 1 37.795 75.59 0.398 3.58 8 15.7 12.5
75 1 7 1 37.864 75.728 0.398 3.57 8 9.4 4.4
76 3 4 1 38.341 76.681 0.403 3.49 8 32.1 50.7
77 2 4 3 38.909 77.818 0.408 3.4 8 20.0 19.2
78 3 3 2 38.955 77.909 0.408 3.4 8 4.4 0.9
79 1 3 4 38.964 77.928 0.408 3.39 8 42.6 86.8
80 0 4 4 40.031 80.062 0.418 3.25 4 7.2 1.2
81 0 6 3 40.044 80.089 0.418 3.25 4 44.2 44.7
82 2 0 4 40.461 80.922 0.421 3.2 4 25.4 14.5
83 3 5 0 40.749 81.498 0.424 3.17 4 20.7 9.6
84 2 1 4 40.85 81.7 0.425 3.15 8 20.0 17.8
85 0 8 0 40.951 81.903 0.425 3.14 2 10.6 1.2
86 3 0 3 41.01 82.02 0.426 3.14 4 32.2 22.9
87 2 6 2 41.15 82.3 0.427 3.12 8 16.2 11.6
88 1 7 2 41.217 82.434 0.428 3.12 8 10.4 4.7
89 3 1 3 41.398 82.796 0.429 3.1 8 13.2 7.6
90 3 4 2 41.684 83.368 0.432 3.07 8 15.6 10.5
91 1 4 4 41.693 83.386 0.432 3.07 8 28.5 35.1
92 1 6 3 41.706 83.412 0.432 3.07 8 16.2 11.4
93 2 7 0 41.766 83.533 0.432 3.06 4 22.0 10.4
94 3 5 1 41.855 83.711 0.433 3.05 8 9.8 4.1
95 2 2 4 42.013 84.026 0.434 3.04 8 4.8 1.0
96 0 8 1 42.057 84.113 0.435 3.03 4 15.7 5.3
97 2 5 3 42.412 84.825 0.438 3.0 8 29.7 37.3
98 3 2 3 42.558 85.116 0.439 2.99 8 7.4 2.3
99 1 8 0 42.606 85.213 0.439 2.99 4 14.2 4.2
100 4 0 0 42.658 85.315 0.44 2.98 2 77.8 63.7
101 2 7 1 42.868 85.736 0.442 2.96 8 12.8 6.8
102 4 1 0 43.043 86.087 0.443 2.95 4 14.5 4.4
103 1 8 1 43.706 87.411 0.449 2.9 8 10.2 4.3
104 2 3 4 43.941 87.882 0.45 2.89 8 18.6 14.2
105 4 1 1 44.142 88.283 0.452 2.88 8 10.1 4.1
106 4 2 0 44.198 88.397 0.453 2.87 4 0.7 0.0
107 3 3 3 44.484 88.968 0.455 2.86 8 34.4 47.7
108 3 6 0 44.995 89.99 0.459 2.83 4 4.4 0.4
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 9.431 18.861 4.701 132.5 13.9 14.1 5.6
2 0 2 1 12.384 24.768 3.59171 535.6 56.1 56.8 5.6
3 1 0 1 12.634 25.269 3.52161 165.5 17.4 17.6 5.6
4 1 1 1 13.507 27.015 3.29786 167.1 17.5 17.7 5.6
5 1 2 0 13.632 27.264 3.2683 115.0 12.1 12.2 5.6
6 1 2 1 15.861 31.721 2.81848 56.7 5.9 6.0 5.6
7 0 0 2 16.065 32.13 2.7835 155.1 16.3 16.4 5.6
8 1 3 0 17.368 34.736 2.58044 529.1 55.5 55.7 5.7
9 1 3 1 19.209 38.418 2.34116 781.2 81.9 81.9 5.7
10 1 1 2 19.551 39.102 2.30176 954.0 100.0 100.0 5.7
11 2 1 0 20.4 40.8 2.20981 84.9 8.9 8.9 5.7
12 0 4 1 20.838 41.675 2.1654 107.8 11.3 11.3 5.7
13 1 2 2 21.315 42.63 2.11912 432.3 45.3 45.2 5.7
14 1 4 0 21.648 43.296 2.08802 312.4 32.8 32.6 5.7
15 2 1 1 22.026 44.052 2.05391 192.3 20.2 20.1 5.7
16 1 3 2 24.019 48.039 1.89237 34.8 3.6 3.6 5.7
17 2 3 0 24.744 49.488 1.84027 34.3 3.6 3.6 5.7
18 0 4 2 25.399 50.798 1.79586 39.0 4.1 4.0 5.8
19 2 0 2 25.942 51.884 1.7608 23.8 2.5 2.5 5.8
20 1 5 0 26.314 52.627 1.73767 78.5 8.2 8.1 5.8
21 2 1 2 26.427 52.855 1.73071 26.8 2.8 2.8 5.8
22 0 2 3 26.504 53.009 1.72606 11.3 1.2 1.2 5.8
23 1 1 3 27.114 54.227 1.69011 27.6 2.9 2.8 5.8
24 1 5 1 27.67 55.34 1.65874 46.1 4.8 4.7 5.8
25 2 2 2 27.849 55.698 1.64893 701.4 73.5 72.1 5.8
26 2 4 0 28.123 56.246 1.63415 196.7 20.6 20.2 5.8
27 1 2 3 28.512 57.023 1.6137 33.6 3.5 3.5 5.8
28 2 4 1 29.423 58.846 1.56799 122.5 12.8 12.5 5.8
29 2 3 2 30.118 60.235 1.53511 38.8 4.1 4.0 5.8
30 0 6 1 30.708 61.416 1.50838 104.1 10.9 10.6 5.8
31 1 3 3 30.749 61.499 1.50656 195.7 20.5 20.0 5.8
32 3 1 0 30.982 61.965 1.49635 21.2 2.2 2.2 5.8
33 1 5 2 31.505 63.01 1.47402 26.2 2.7 2.7 5.9
34 3 0 1 31.783 63.567 1.46243 16.0 1.7 1.6 5.9
35 0 4 3 31.929 63.858 1.45648 70.7 7.4 7.2 5.9
36 3 1 1 32.211 64.423 1.44506 24.6 2.6 2.5 5.9
37 3 2 0 32.274 64.549 1.44254 27.0 2.8 2.7 5.9
38 2 1 3 32.823 65.645 1.42107 46.8 4.9 4.7 5.9
39 2 4 2 33.134 66.267 1.40924 36.7 3.9 3.7 5.9
40 2 5 1 33.319 66.639 1.40228 67.9 7.1 6.9 5.9
41 3 2 1 33.477 66.955 1.39642 14.8 1.5 1.5 5.9
42 0 0 4 33.605 67.21 1.39175 299.1 31.4 30.2 5.9
43 2 2 3 34.077 68.154 1.37475 17.8 1.9 1.8 5.9
44 0 6 2 34.34 68.68 1.36549 478.8 50.2 48.3 5.9
45 3 3 1 35.537 71.075 1.32525 92.7 9.7 9.3 5.9
46 3 1 2 35.764 71.527 1.31798 82.2 8.6 8.2 5.9
47 1 7 0 36.726 73.452 1.28812 99.1 10.4 9.9 6.0
48 3 2 2 36.972 73.944 1.28077 244.8 25.7 24.4 6.0
49 3 4 0 37.208 74.416 1.2738 86.7 9.1 8.6 6.0
50 1 5 3 37.394 74.788 1.26838 14.5 1.5 1.4 6.0
51 2 6 1 37.795 75.59 1.25691 12.5 1.3 1.2 6.0
52 3 4 1 38.341 76.681 1.24171 50.7 5.3 5.0 6.0
53 2 4 3 38.909 77.818 1.2264 19.2 2.0 1.9 6.0
54 1 3 4 38.964 77.928 1.22494 86.8 9.1 8.6 6.0
55 0 6 3 40.044 80.089 1.19724 46.0 4.8 4.5 6.0
56 2 0 4 40.461 80.922 1.187 14.5 1.5 1.4 6.1
57 3 5 0 40.749 81.498 1.18006 9.6 1.0 0.9 6.1
58 2 1 4 40.85 81.7 1.17765 17.8 1.9 1.8 6.1
59 3 0 3 41.01 82.02 1.17387 22.9 2.4 2.2 6.1
60 2 6 2 41.15 82.3 1.17058 11.6 1.2 1.1 6.1
61 1 6 3 41.706 83.412 1.15778 57.0 6.0 5.6 6.1
62 2 7 0 41.766 83.533 1.15641 10.4 1.1 1.0 6.1
63 2 5 3 42.412 84.825 1.14207 37.3 3.9 3.6 6.1
64 4 0 0 42.658 85.315 1.13675 63.7 6.7 6.2 6.1
65 2 3 4 43.941 87.882 1.11005 14.2 1.5 1.4 6.2
66 3 3 3 44.484 88.968 1.09929 47.7 5.0 4.6 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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