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
18, t-olivine, at 14.9 GPa, f-olivine, s-forsterite
Mg(2)SiO(4)
Orthorhombic P bnm Z = 4
Pbnm
8 .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 = 4.593 alpha = 90.0
b = 9.586 beta = 90.0
c = 5.658 gamma = 90.0
Unit cell volume (cub. angs.) = 249.11
Molar volume ( cub.cm/mol.) = 37.51
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4274 0.095 0.25 0.0 Si = 1.00
2 0.0 0.0 0.0 0.0 Mg = 1.00
3 0.9894 0.2741 0.25 0.0 Mg = 1.00
4 0.7735 0.0911 0.25 0.0 O = 1.00
5 0.2254 0.4407 0.25 0.0 O = 1.00
6 0.2674 0.1664 0.0248 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4274 0.095 0.25
2 2 0.0 0.0 0.0
3 3 0.9894 0.2741 0.25
4 4 0.7735 0.0911 0.25
5 5 0.2254 0.4407 0.25
6 6 0.2674 0.1664 0.0248
7 1 0.5726 0.905 0.75
8 3 0.0106 0.7259 0.75
9 4 0.2265 0.9089 0.75
10 5 0.7746 0.5593 0.75
11 6 0.7326 0.8336 0.9752
12 2 0.0 0.0 0.5
13 6 0.7326 0.8336 0.5248
14 6 0.2674 0.1664 0.4752
15 1 0.0726 0.595 0.25
16 2 0.5 0.5 0.0
17 3 0.5106 0.7741 0.25
18 4 0.7265 0.5911 0.25
19 5 0.2746 0.9407 0.25
20 6 0.2326 0.6664 0.0248
21 1 0.9274 0.405 0.75
22 3 0.4894 0.2259 0.75
23 4 0.2735 0.4089 0.75
24 5 0.7254 0.0593 0.75
25 6 0.7674 0.3336 0.9752
26 2 0.5 0.5 0.5
27 6 0.7674 0.3336 0.5248
28 6 0.2326 0.6664 0.4752
X-ray density (g/cm cub.) = 3.75
MU (1/cm) = 114.996 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
1.5901 4
1.6224 6
1.6224 6
1.6372 5
2 Mg 2.52 6
1.961 4
2.018 6
1.961 4
2.018 6
1.9786 5
1.9786 5
3 Mg 2.52 6
2.0151 4
1.9301 5
2.0784 6
2.0784 6
1.9449 6
1.9449 6
4 O 3.264 12
2.7001 6
2.7474 6
2.9233 6
2.9233 6
2.7001 6
2.7474 6
2.7158 5
2.7073 5
2.8539 5
2.8539 5
2.7968 6
2.7968 6
5 O 3.264 12
2.9283 6
2.9283 6
2.7158 4
2.7073 4
2.5111 6
2.8539 4
2.8539 4
3.1094 6
2.8101 6
3.1094 6
2.8101 6
2.5111 6
6 O 3.264 12
2.7474 4
2.7001 4
2.9283 5
2.9233 4
2.5484 6
3.1096 6
2.5111 5
2.7968 4
2.8101 5
3.1094 5
2.8145 6
2.8145 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 9.248 18.496 0.104 74.51 2 24.4 143.5
2 1 1 0 10.717 21.435 0.121 54.93 4 4.0 5.5
3 0 2 1 12.159 24.318 0.137 42.21 4 44.0 526.5
4 1 0 1 12.475 24.949 0.14 39.99 4 25.5 167.2
5 1 1 1 13.325 26.65 0.15 34.8 8 18.7 156.2
6 1 2 0 13.431 26.862 0.151 34.22 4 22.8 114.8
7 1 2 1 15.619 31.237 0.175 24.8 8 13.1 55.2
8 0 0 2 15.8 31.6 0.177 24.19 2 44.0 150.6
9 1 3 0 17.077 34.155 0.191 20.44 4 62.9 521.1
10 0 2 2 18.431 36.863 0.205 17.29 4 7.8 6.8
11 0 4 0 18.749 37.497 0.209 16.66 2 0.4 0.0
12 1 3 1 18.886 37.772 0.21 16.39 8 59.4 745.0
13 1 1 2 19.252 38.504 0.214 15.71 8 67.0 910.3
14 2 0 0 19.598 39.196 0.218 15.1 2 9.6 4.5
15 2 1 0 20.176 40.352 0.224 14.16 4 30.3 84.0
16 0 4 1 20.43 40.86 0.227 13.77 4 34.7 107.0
17 1 2 2 20.971 41.942 0.232 12.99 8 50.0 418.0
18 1 4 0 21.256 42.513 0.235 12.6 4 60.1 293.6
19 2 1 1 21.765 43.53 0.241 11.95 8 34.8 186.5
20 2 2 0 21.835 43.669 0.241 11.86 4 7.6 4.5
21 1 4 1 22.784 45.568 0.251 10.78 8 2.4 0.8
22 2 2 1 23.332 46.664 0.257 10.21 8 1.6 0.3
23 1 3 2 23.607 47.215 0.26 9.94 8 16.8 36.4
24 2 3 0 24.397 48.794 0.268 9.23 4 23.9 33.9
25 0 4 2 24.913 49.826 0.273 8.8 4 24.4 33.8
26 2 0 2 25.596 51.191 0.28 8.27 4 20.2 21.7
27 2 3 1 25.78 51.559 0.282 8.14 8 3.8 1.5
28 1 5 0 25.809 51.618 0.283 8.12 4 37.2 72.2
29 0 2 3 26.034 52.068 0.285 7.96 4 13.4 9.2
30 2 1 2 26.067 52.135 0.285 7.94 8 14.1 20.4
31 1 0 3 26.2 52.401 0.287 7.85 4 2.3 0.3
32 1 1 3 26.664 53.329 0.291 7.54 8 17.0 28.0
33 1 4 2 26.962 53.924 0.294 7.35 8 7.5 5.4
34 1 5 1 27.14 54.279 0.296 7.24 8 21.1 41.7
35 2 2 2 27.448 54.896 0.299 7.06 8 85.4 662.8
36 2 4 0 27.682 55.363 0.302 6.92 4 65.5 191.6
37 1 2 3 28.025 56.049 0.305 6.73 8 19.8 34.1
38 0 6 0 28.824 57.649 0.313 6.32 2 11.9 2.9
39 2 4 1 28.953 57.906 0.314 6.25 8 38.6 119.8
40 2 3 2 29.652 59.303 0.321 5.93 8 22.2 37.6
41 0 6 1 30.065 60.13 0.325 5.75 4 53.6 106.2
42 1 3 3 30.201 60.402 0.327 5.69 8 50.6 187.6
43 3 1 0 30.63 61.261 0.331 5.51 4 25.0 22.1
44 1 6 0 30.695 61.389 0.331 5.49 4 12.3 5.3
45 1 5 2 30.897 61.795 0.333 5.41 8 19.7 27.0
46 0 4 3 31.314 62.628 0.337 5.25 4 46.3 72.5
47 3 0 1 31.414 62.828 0.338 5.21 4 21.8 16.0
48 2 5 0 31.559 63.118 0.34 5.16 4 1.9 0.1
49 3 1 1 31.828 63.656 0.342 5.07 8 19.4 24.5
50 3 2 0 31.882 63.763 0.343 5.05 4 27.9 25.2
51 1 6 1 31.891 63.782 0.343 5.04 8 2.3 0.3
52 2 1 3 32.315 64.63 0.347 4.9 8 26.5 44.3
53 2 4 2 32.58 65.159 0.35 4.82 8 24.9 38.4
54 2 5 1 32.738 65.476 0.351 4.77 8 32.1 63.3
55 0 0 4 32.995 65.989 0.353 4.69 2 138.1 288.1
56 3 2 1 33.054 66.108 0.354 4.67 8 14.8 13.1
57 1 4 3 33.101 66.202 0.354 4.65 8 4.9 1.4
58 2 2 3 33.531 67.063 0.359 4.53 8 17.2 17.3
59 0 6 2 33.621 67.242 0.359 4.5 4 120.8 423.3
60 3 3 0 33.91 67.82 0.362 4.42 4 35.2 35.4
61 0 2 4 34.595 69.191 0.369 4.24 4 17.2 8.1
62 3 3 1 35.048 70.096 0.373 4.13 8 40.6 87.9
63 1 1 4 35.13 70.261 0.374 4.11 8 1.6 0.1
64 3 1 2 35.288 70.576 0.375 4.08 8 39.1 80.4
65 1 6 2 35.348 70.696 0.376 4.06 8 10.6 5.9
66 2 3 3 35.512 71.025 0.377 4.03 8 0.0 0.0
67 1 7 0 35.941 71.882 0.381 3.93 4 62.5 98.8
68 2 6 0 35.967 71.935 0.381 3.93 4 12.4 3.9
69 2 5 2 36.155 72.309 0.383 3.89 8 8.2 3.4
70 1 2 4 36.301 72.602 0.384 3.86 8 10.8 5.8
71 3 2 2 36.457 72.914 0.386 3.83 8 67.4 224.0
72 1 5 3 36.652 73.304 0.387 3.79 8 16.0 12.4
73 3 4 0 36.657 73.315 0.388 3.79 4 58.0 82.1
74 1 7 1 37.052 74.103 0.391 3.71 8 9.9 4.7
75 2 6 1 37.078 74.155 0.391 3.71 8 15.2 11.1
76 3 4 1 37.76 75.52 0.397 3.58 8 32.0 47.2
77 2 4 3 38.211 76.423 0.402 3.51 8 20.4 18.8
78 1 3 4 38.221 76.442 0.402 3.51 8 43.4 85.3
79 3 3 2 38.374 76.748 0.403 3.48 8 2.6 0.3
80 0 6 3 39.188 78.376 0.41 3.36 4 44.9 43.8
81 0 4 4 39.223 78.446 0.41 3.36 4 7.4 1.2
82 2 0 4 39.76 79.519 0.415 3.29 4 26.2 14.5
83 0 8 0 40.004 80.007 0.417 3.25 2 10.7 1.2
84 3 5 0 40.08 80.16 0.418 3.24 4 20.8 9.1
85 2 1 4 40.135 80.271 0.418 3.24 8 20.3 17.2
86 1 7 2 40.318 80.636 0.42 3.22 8 11.8 5.8
87 2 6 2 40.344 80.687 0.42 3.21 8 16.6 11.4
88 3 0 3 40.393 80.786 0.421 3.21 4 33.6 23.3
89 3 1 3 40.767 81.535 0.424 3.16 8 12.9 6.8
90 1 6 3 40.824 81.649 0.424 3.16 8 16.9 11.7
91 1 4 4 40.859 81.718 0.425 3.15 8 27.9 31.7
92 2 7 0 40.912 81.824 0.425 3.15 4 21.3 9.2
93 3 4 2 41.01 82.019 0.426 3.14 8 16.8 11.4
94 0 8 1 41.079 82.157 0.427 3.13 4 16.2 5.3
95 3 5 1 41.155 82.309 0.427 3.12 8 9.1 3.3
96 2 2 4 41.258 82.516 0.428 3.11 8 4.3 0.7
97 2 5 3 41.596 83.192 0.431 3.08 8 29.8 35.2
98 1 8 0 41.633 83.266 0.431 3.07 4 14.7 4.3
99 3 2 3 41.887 83.773 0.433 3.05 8 6.9 1.9
100 2 7 1 41.982 83.964 0.434 3.04 8 13.4 7.0
101 4 0 0 42.131 84.262 0.435 3.03 2 78.0 59.3
102 4 1 0 42.503 85.005 0.439 2.99 4 12.5 3.0
103 1 8 1 42.7 85.4 0.44 2.98 8 10.7 4.4
104 2 3 4 43.117 86.234 0.444 2.95 8 19.1 13.9
105 4 1 1 43.567 87.134 0.447 2.91 8 9.9 3.7
106 4 2 0 43.615 87.23 0.448 2.91 4 0.3 0.0
107 3 3 3 43.742 87.484 0.449 2.9 8 34.8 45.2
108 3 6 0 44.174 88.347 0.452 2.87 4 3.1 0.2
109 1 5 4 44.203 88.406 0.453 2.87 8 30.0 33.2
110 0 8 2 44.277 88.553 0.453 2.87 4 15.1 4.2
111 3 5 2 44.352 88.704 0.454 2.86 8 33.0 40.2
112 0 2 5 44.38 88.76 0.454 2.86 4 34.4 21.9
113 1 0 5 44.512 89.023 0.455 2.85 4 25.5 12.0
114 4 2 1 44.678 89.355 0.456 2.85 8 8.3 2.5
115 1 1 5 44.882 89.763 0.458 2.83 8 8.5 2.6
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 9.248 18.496 4.793 143.5 15.8 16.0 5.6
2 0 2 1 12.159 24.318 3.65717 526.5 57.8 58.5 5.6
3 1 0 1 12.475 24.949 3.56596 167.2 18.4 18.6 5.6
4 1 1 1 13.325 26.65 3.3422 156.2 17.2 17.3 5.6
5 1 2 0 13.431 26.862 3.31619 114.8 12.6 12.7 5.6
6 1 2 1 15.619 31.237 2.861 55.2 6.1 6.1 5.6
7 0 0 2 15.8 31.6 2.829 150.6 16.5 16.6 5.6
8 1 3 0 17.077 34.155 2.62301 521.1 57.2 57.5 5.7
9 1 3 1 18.886 37.772 2.37972 745.0 81.8 81.9 5.7
10 1 1 2 19.252 38.504 2.33612 910.3 100.0 100.0 5.7
11 2 1 0 20.176 40.352 2.23331 84.0 9.2 9.2 5.7
12 0 4 1 20.43 40.86 2.20672 107.0 11.8 11.7 5.7
13 1 2 2 20.971 41.942 2.15224 418.0 45.9 45.8 5.7
14 1 4 0 21.256 42.513 2.12467 293.6 32.3 32.1 5.7
15 2 1 1 21.765 43.53 2.07734 186.5 20.5 20.4 5.7
16 1 3 2 23.607 47.215 1.92345 36.4 4.0 4.0 5.7
17 2 3 0 24.397 48.794 1.86483 33.9 3.7 3.7 5.7
18 0 4 2 24.913 49.826 1.82858 33.8 3.7 3.7 5.7
19 2 0 2 25.596 51.191 1.78298 21.7 2.4 2.4 5.8
20 1 5 0 25.809 51.618 1.76925 72.2 7.9 7.8 5.8
21 0 2 3 26.034 52.068 1.75502 9.2 1.0 1.0 5.8
22 2 1 2 26.067 52.135 1.75292 20.4 2.2 2.2 5.8
23 1 1 3 26.664 53.329 1.71645 28.0 3.1 3.0 5.8
24 1 5 1 27.14 54.279 1.68862 41.7 4.6 4.5 5.8
25 2 2 2 27.448 54.896 1.6711 662.8 72.8 71.5 5.8
26 2 4 0 27.682 55.363 1.6581 191.6 21.1 20.6 5.8
27 1 2 3 28.025 56.049 1.63941 34.1 3.7 3.7 5.8
28 2 4 1 28.953 57.906 1.59118 119.8 13.2 12.9 5.8
29 2 3 2 29.652 59.303 1.55699 37.6 4.1 4.0 5.8
30 0 6 1 30.065 60.13 1.53754 106.2 11.7 11.4 5.8
31 1 3 3 30.201 60.402 1.53126 187.6 20.6 20.1 5.8
32 3 1 0 30.63 61.261 1.51184 22.1 2.4 2.4 5.8
33 1 5 2 30.897 61.795 1.50005 27.0 3.0 2.9 5.8
34 0 4 3 31.314 62.628 1.48208 72.5 8.0 7.7 5.8
35 3 0 1 31.414 62.828 1.47785 16.0 1.8 1.7 5.9
36 3 1 1 31.828 63.656 1.4606 24.5 2.7 2.6 5.9
37 3 2 0 31.882 63.763 1.45841 25.6 2.8 2.7 5.9
38 2 1 3 32.315 64.63 1.44093 44.3 4.9 4.7 5.9
39 2 4 2 32.58 65.159 1.4305 38.4 4.2 4.1 5.9
40 2 5 1 32.738 65.476 1.42435 63.3 7.0 6.7 5.9
41 0 0 4 32.995 65.989 1.4145 288.1 31.6 30.5 5.9
42 3 2 1 33.054 66.108 1.41224 13.1 1.4 1.4 5.9
43 2 2 3 33.531 67.063 1.39444 17.3 1.9 1.8 5.9
44 0 6 2 33.621 67.242 1.39115 423.3 46.5 44.8 5.9
45 3 3 0 33.91 67.82 1.3807 35.4 3.9 3.7 5.9
46 3 3 1 35.048 70.096 1.34134 87.9 9.7 9.3 5.9
47 3 1 2 35.288 70.576 1.33338 80.4 8.8 8.5 5.9
48 1 7 0 35.941 71.882 1.31234 102.7 11.3 10.8 5.9
49 3 2 2 36.457 72.914 1.29629 224.0 24.6 23.5 6.0
50 3 4 0 36.657 73.315 1.29019 94.6 10.4 9.9 6.0
51 2 6 1 37.078 74.155 1.27763 15.8 1.7 1.6 6.0
52 3 4 1 37.76 75.52 1.2579 47.2 5.2 4.9 6.0
53 1 3 4 38.221 76.442 1.24501 104.1 11.4 10.8 6.0
54 0 6 3 39.188 78.376 1.21906 43.8 4.8 4.5 6.0
55 2 0 4 39.76 79.519 1.20437 14.5 1.6 1.5 6.0
56 2 1 4 40.135 80.271 1.19498 17.2 1.9 1.8 6.0
57 2 6 2 40.344 80.687 1.18986 17.2 1.9 1.8 6.1
58 3 0 3 40.393 80.786 1.18865 23.3 2.6 2.4 6.1
59 1 6 3 40.824 81.649 1.17826 11.7 1.3 1.2 6.1
60 1 4 4 40.859 81.718 1.17743 31.7 3.5 3.3 6.1
61 2 7 0 40.912 81.824 1.17619 9.2 1.0 0.9 6.1
62 3 4 2 41.01 82.019 1.17388 11.4 1.3 1.2 6.1
63 2 5 3 41.596 83.192 1.16028 35.2 3.9 3.6 6.1
64 4 0 0 42.131 84.262 1.14825 59.3 6.5 6.1 6.1
65 2 3 4 43.117 86.234 1.12698 13.9 1.5 1.4 6.1
66 3 3 3 43.742 87.484 1.11407 45.2 5.0 4.6 6.2
67 1 5 4 44.203 88.406 1.10481 33.2 3.6 3.4 6.2
68 3 5 2 44.352 88.704 1.10187 62.1 6.8 6.3 6.2
69 1 0 5 44.512 89.023 1.09874 12.0 1.3 1.2 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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