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
13, t-olivine, at 4.7 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 = 4.649 alpha = 90.0
b = 9.818 beta = 90.0
c = 5.775 gamma = 90.0
Unit cell volume (cub. angs.) = 263.59
Molar volume ( cub.cm/mol.) = 39.69
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4275 0.0942 0.25 0.0 Si = 1.00
2 0.0 0.0 0.0 0.0 Mg = 1.00
3 0.9904 0.2751 0.25 0.0 Mg = 1.00
4 0.7725 0.0913 0.25 0.0 O = 1.00
5 0.2244 0.4426 0.25 0.0 O = 1.00
6 0.2711 0.1648 0.0273 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4275 0.0942 0.25
2 2 0.0 0.0 0.0
3 3 0.9904 0.2751 0.25
4 4 0.7725 0.0913 0.25
5 5 0.2244 0.4426 0.25
6 6 0.2711 0.1648 0.0273
7 1 0.5725 0.9058 0.75
8 3 0.0096 0.7249 0.75
9 4 0.2275 0.9087 0.75
10 5 0.7756 0.5574 0.75
11 6 0.7289 0.8352 0.9727
12 2 0.0 0.0 0.5
13 6 0.7289 0.8352 0.5273
14 6 0.2711 0.1648 0.4727
15 1 0.0725 0.5942 0.25
16 2 0.5 0.5 0.0
17 3 0.5096 0.7751 0.25
18 4 0.7275 0.5913 0.25
19 5 0.2756 0.9426 0.25
20 6 0.2289 0.6648 0.0273
21 1 0.9275 0.4058 0.75
22 3 0.4904 0.2249 0.75
23 4 0.2725 0.4087 0.75
24 5 0.7244 0.0574 0.75
25 6 0.7711 0.3352 0.9727
26 2 0.5 0.5 0.5
27 6 0.7711 0.3352 0.5273
28 6 0.2289 0.6648 0.4727
X-ray density (g/cm cub.) = 3.54
MU (1/cm) = 108.679 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
1.6042 4
1.6319 6
1.6319 6
1.6474 5
2 Mg 2.52 6
2.0016 4
2.057 6
2.0016 4
2.057 6
2.0109 5
2.0109 5
3 Mg 2.52 6
2.0694 4
1.9718 5
2.1283 6
2.1283 6
1.988 6
1.988 6
4 O 3.264 12
2.7473 6
2.7583 6
2.9879 6
2.9879 6
2.7473 6
2.7583 6
2.7572 5
2.7327 5
2.9152 5
2.9152 5
2.8807 6
2.8807 6
5 O 3.264 12
3.0233 6
3.0233 6
2.7572 4
2.7327 4
2.5325 6
2.9152 4
2.9152 4
3.1837 6
2.8491 6
3.1837 6
2.8491 6
2.5325 6
6 O 3.264 12
2.7583 4
2.7473 4
3.0233 5
2.9879 4
2.5722 6
3.2028 6
2.5325 5
2.8807 4
2.8491 5
3.1837 5
2.8813 6
2.8813 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 9.028 18.055 0.102 78.3 2 26.6 159.7
2 1 1 0 10.563 21.127 0.119 56.6 4 5.4 9.6
3 0 2 1 11.885 23.769 0.134 44.28 4 45.0 516.3
4 1 0 1 12.281 24.562 0.138 41.33 4 26.6 168.0
5 1 1 1 13.104 26.207 0.147 36.06 8 18.5 142.6
6 1 2 0 13.191 26.382 0.148 35.55 4 23.6 114.2
7 1 2 1 15.326 30.653 0.172 25.82 8 13.4 53.1
8 0 0 2 15.472 30.944 0.173 25.31 2 44.8 146.1
9 1 3 0 16.729 33.457 0.187 21.38 4 64.3 508.5
10 0 2 2 18.029 36.057 0.201 18.15 4 7.7 6.2
11 0 4 0 18.29 36.58 0.204 17.59 2 0.4 0.0
12 1 3 1 18.496 36.992 0.206 17.16 8 59.7 704.3
13 1 1 2 18.886 37.772 0.21 16.39 8 67.5 861.0
14 2 0 0 19.352 38.704 0.215 15.53 2 9.9 4.3
15 2 1 0 19.909 39.819 0.221 14.58 4 31.4 82.8
16 0 4 1 19.937 39.875 0.221 14.54 4 35.8 107.3
17 1 2 2 20.552 41.103 0.228 13.59 8 50.5 398.6
18 1 4 0 20.786 41.572 0.23 13.25 4 59.7 271.8
19 2 1 1 21.452 42.904 0.237 12.34 8 35.4 178.3
20 2 2 0 21.509 43.018 0.238 12.27 4 6.8 3.3
21 1 4 1 22.279 44.558 0.246 11.34 8 1.4 0.2
22 2 2 1 22.964 45.928 0.253 10.59 8 0.1 0.0
23 1 3 2 23.107 46.213 0.255 10.44 8 17.9 38.4
24 2 3 0 23.982 47.965 0.264 9.6 4 24.5 33.1
25 0 4 2 24.323 48.646 0.267 9.29 4 22.7 27.7
26 2 0 2 25.176 50.353 0.276 8.59 4 19.7 19.1
27 1 5 0 25.204 50.407 0.276 8.57 4 36.4 65.3
28 2 3 1 25.327 50.654 0.278 8.48 8 3.6 1.3
29 0 2 3 25.456 50.911 0.279 8.38 4 11.7 6.6
30 2 1 2 25.632 51.263 0.281 8.25 8 12.3 14.5
31 1 0 3 25.664 51.328 0.281 8.22 4 3.8 0.7
32 1 1 3 26.113 52.226 0.286 7.91 8 17.7 28.5
33 1 4 2 26.357 52.714 0.288 7.74 8 6.9 4.3
34 1 5 1 26.502 53.005 0.29 7.64 8 20.3 36.1
35 2 2 2 26.964 53.927 0.294 7.35 8 85.3 616.4
36 2 4 0 27.155 54.309 0.296 7.23 4 66.5 184.0
37 1 2 3 27.428 54.857 0.299 7.07 8 20.7 35.0
38 0 6 0 28.082 56.164 0.306 6.7 2 10.5 2.1
39 2 4 1 28.391 56.782 0.309 6.54 8 40.0 120.7
40 2 3 2 29.09 58.179 0.316 6.19 8 22.2 35.2
41 0 6 1 29.292 58.585 0.318 6.09 4 55.3 107.1
42 1 3 3 29.532 59.065 0.32 5.98 8 50.9 178.3
43 1 6 0 29.937 59.873 0.324 5.8 4 14.5 7.1
44 1 5 2 30.165 60.33 0.326 5.7 8 20.7 28.1
45 3 1 0 30.213 60.426 0.327 5.68 4 26.5 23.0
46 0 4 3 30.566 61.132 0.33 5.54 4 48.8 75.8
47 2 5 0 30.898 61.796 0.333 5.41 4 3.3 0.3
48 3 0 1 30.974 61.948 0.334 5.38 4 22.3 15.4
49 1 6 1 31.102 62.204 0.335 5.33 8 1.2 0.1
50 3 1 1 31.372 62.744 0.338 5.23 8 20.1 24.3
51 3 2 0 31.415 62.831 0.338 5.21 4 27.9 23.4
52 2 1 3 31.697 63.395 0.341 5.11 8 26.4 41.0
53 2 4 2 31.913 63.827 0.343 5.04 8 26.5 40.6
54 2 5 1 32.043 64.085 0.344 4.99 8 31.7 57.7
55 0 0 4 32.244 64.488 0.346 4.92 2 139.1 274.4
56 1 4 3 32.333 64.666 0.347 4.89 8 7.3 3.0
57 3 2 1 32.55 65.1 0.349 4.82 8 14.6 11.8
58 0 6 2 32.756 65.513 0.351 4.76 4 121.3 403.1
59 2 2 3 32.869 65.738 0.352 4.72 8 17.7 17.0
60 3 3 0 33.365 66.73 0.357 4.58 4 34.5 31.3
61 0 2 4 33.788 67.576 0.361 4.46 4 19.0 9.2
62 1 1 4 34.343 68.686 0.366 4.31 8 2.2 0.2
63 1 6 2 34.463 68.925 0.367 4.28 8 9.4 4.4
64 3 3 1 34.466 68.932 0.367 4.28 8 40.8 82.1
65 3 1 2 34.719 69.438 0.37 4.21 8 40.2 78.3
66 2 3 3 34.776 69.552 0.37 4.2 8 1.3 0.1
67 1 7 0 35.004 70.009 0.372 4.14 4 64.3 98.7
68 2 6 0 35.147 70.294 0.374 4.11 4 12.4 3.7
69 2 5 2 35.357 70.714 0.376 4.06 8 9.4 4.1
70 1 2 4 35.47 70.94 0.377 4.04 8 10.3 4.9
71 1 5 3 35.756 71.513 0.379 3.97 8 14.7 9.8
72 3 2 2 35.841 71.682 0.38 3.95 8 67.3 206.4
73 3 4 0 36.004 72.008 0.382 3.92 4 58.3 76.6
74 1 7 1 36.082 72.164 0.382 3.9 8 10.6 5.0
75 2 6 1 36.223 72.445 0.384 3.87 8 14.6 9.5
76 3 4 1 37.069 74.139 0.391 3.71 8 31.8 43.1
77 1 3 4 37.317 74.633 0.394 3.66 8 44.4 83.0
78 2 4 3 37.371 74.741 0.394 3.65 8 20.8 18.2
79 3 3 2 37.68 75.36 0.397 3.6 8 0.5 0.0
80 0 6 3 38.158 76.315 0.401 3.52 4 45.4 41.7
81 0 4 4 38.242 76.483 0.402 3.5 4 7.9 1.3
82 0 8 0 38.877 77.754 0.407 3.41 2 10.4 1.1
83 2 0 4 38.907 77.814 0.408 3.4 4 27.4 14.7
84 1 7 2 39.245 78.489 0.411 3.35 8 13.7 7.3
85 2 1 4 39.268 78.535 0.411 3.35 8 20.6 16.3
86 3 5 0 39.287 78.575 0.411 3.35 4 21.0 8.5
87 2 6 2 39.381 78.763 0.412 3.34 8 17.3 11.5
88 3 0 3 39.651 79.302 0.414 3.3 4 35.2 23.6
89 1 6 3 39.766 79.532 0.415 3.28 8 17.7 11.9
90 1 4 4 39.849 79.699 0.416 3.27 8 27.2 27.8
91 2 7 0 39.898 79.796 0.416 3.27 4 20.4 7.8
92 0 8 1 39.916 79.832 0.417 3.27 4 16.7 5.2
93 3 1 3 40.01 80.019 0.417 3.25 8 12.3 5.7
94 3 4 2 40.206 80.412 0.419 3.23 8 18.5 12.7
95 3 5 1 40.324 80.647 0.42 3.22 8 8.0 2.4
96 2 2 4 40.343 80.686 0.42 3.21 8 3.6 0.5
97 1 8 0 40.477 80.955 0.421 3.2 4 15.1 4.2
98 2 5 3 40.617 81.235 0.423 3.18 8 29.9 32.7
99 2 7 1 40.93 81.861 0.425 3.15 8 14.1 7.2
100 3 2 3 41.081 82.161 0.427 3.13 8 6.5 1.5
101 1 8 1 41.507 83.014 0.43 3.09 8 11.1 4.4
102 4 0 0 41.51 83.02 0.43 3.09 2 78.2 54.3
103 4 1 0 41.865 83.73 0.433 3.05 4 10.5 1.9
104 2 3 4 42.122 84.245 0.435 3.03 8 19.6 13.4
105 3 3 3 42.854 85.709 0.441 2.97 8 35.3 42.5
106 4 1 1 42.889 85.777 0.442 2.96 8 9.8 3.3
107 4 2 0 42.927 85.855 0.442 2.96 4 0.5 0.0
108 0 8 2 42.999 85.998 0.443 2.95 4 19.0 6.1
109 1 5 4 43.05 86.099 0.443 2.95 8 29.7 29.9
110 3 6 0 43.203 86.407 0.444 2.94 4 1.1 0.0
111 0 2 5 43.245 86.49 0.445 2.94 4 36.0 21.9
112 3 5 2 43.402 86.803 0.446 2.92 8 34.3 39.6
113 1 0 5 43.408 86.815 0.446 2.92 4 27.2 12.4
114 1 1 5 43.761 87.521 0.449 2.9 8 8.4 2.3
115 4 2 1 43.948 87.897 0.45 2.89 8 8.0 2.1
116 2 7 2 44.002 88.004 0.451 2.88 8 28.4 26.8
117 3 6 1 44.224 88.447 0.453 2.87 8 29.9 29.6
118 1 7 3 44.38 88.76 0.454 2.86 8 11.7 4.5
119 2 6 3 44.514 89.028 0.455 2.85 8 14.5 6.9
120 1 8 2 44.573 89.147 0.456 2.85 8 23.7 18.5
121 2 4 4 44.596 89.192 0.456 2.85 8 42.9 60.4
122 4 3 0 44.693 89.385 0.457 2.84 4 21.0 7.2
123 1 2 5 44.819 89.638 0.458 2.84 8 1.8 0.1
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 9.028 18.055 4.909 159.7 18.5 18.8 5.6
2 1 1 0 10.563 21.127 4.20175 9.6 1.1 1.1 5.6
3 0 2 1 11.885 23.769 3.74028 516.3 60.0 60.7 5.6
4 1 0 1 12.281 24.562 3.62137 168.0 19.5 19.7 5.6
5 1 1 1 13.104 26.207 3.39762 142.6 16.6 16.7 5.6
6 1 2 0 13.191 26.382 3.37551 114.2 13.3 13.4 5.6
7 1 2 1 15.326 30.653 2.91421 53.1 6.2 6.2 5.6
8 0 0 2 15.472 30.944 2.8875 146.1 17.0 17.1 5.6
9 1 3 0 16.729 33.457 2.6761 508.5 59.1 59.3 5.7
10 1 3 1 18.496 36.992 2.42807 704.3 81.8 81.9 5.7
11 1 1 2 18.886 37.772 2.37974 861.0 100.0 100.0 5.7
12 0 4 1 19.937 39.875 2.25893 190.1 22.1 22.0 5.7
13 1 2 2 20.552 41.103 2.19421 398.6 46.3 46.1 5.7
14 1 4 0 20.786 41.572 2.17056 271.8 31.6 31.5 5.7
15 2 1 1 21.452 42.904 2.10617 178.3 20.7 20.6 5.7
16 1 3 2 23.107 46.213 1.96277 38.4 4.5 4.4 5.7
17 2 3 0 23.982 47.965 1.89511 33.1 3.8 3.8 5.7
18 0 4 2 24.323 48.646 1.87014 27.7 3.2 3.2 5.7
19 1 5 0 25.204 50.407 1.80887 84.4 9.8 9.7 5.8
20 2 1 2 25.632 51.263 1.78066 14.5 1.7 1.7 5.8
21 1 1 3 26.113 52.226 1.75008 28.5 3.3 3.3 5.8
22 1 5 1 26.502 53.005 1.72617 36.1 4.2 4.1 5.8
23 2 2 2 26.964 53.927 1.69881 616.4 71.6 70.3 5.8
24 2 4 0 27.155 54.309 1.68776 184.0 21.4 21.0 5.8
25 1 2 3 27.428 54.857 1.67219 35.0 4.1 4.0 5.8
26 2 4 1 28.391 56.782 1.61999 120.7 14.0 13.7 5.8
27 2 3 2 29.09 58.179 1.58436 35.2 4.1 4.0 5.8
28 0 6 1 29.292 58.585 1.57435 107.1 12.4 12.1 5.8
29 1 3 3 29.532 59.065 1.5627 178.3 20.7 20.2 5.8
30 1 5 2 30.165 60.33 1.53292 28.1 3.3 3.2 5.8
31 3 1 0 30.213 60.426 1.53072 23.0 2.7 2.6 5.8
32 0 4 3 30.566 61.132 1.51472 75.8 8.8 8.6 5.8
33 3 0 1 30.974 61.948 1.49672 15.4 1.8 1.7 5.8
34 3 1 1 31.372 62.744 1.47962 24.3 2.8 2.7 5.9
35 3 2 0 31.415 62.831 1.47778 23.4 2.7 2.6 5.9
36 2 1 3 31.697 63.395 1.46599 41.0 4.8 4.6 5.9
37 2 4 2 31.913 63.827 1.45711 40.6 4.7 4.6 5.9
38 2 5 1 32.043 64.085 1.45185 57.7 6.7 6.5 5.9
39 0 0 4 32.244 64.488 1.44375 274.4 31.9 30.8 5.9
40 3 2 1 32.55 65.1 1.43165 11.8 1.4 1.3 5.9
41 0 6 2 32.756 65.513 1.42363 403.1 46.8 45.2 5.9
42 2 2 3 32.869 65.738 1.41929 17.0 2.0 1.9 5.9
43 3 3 0 33.365 66.73 1.40058 31.3 3.6 3.5 5.9
44 0 2 4 33.788 67.576 1.38509 9.2 1.1 1.0 5.9
45 3 3 1 34.466 68.932 1.36112 86.5 10.0 9.6 5.9
46 3 1 2 34.719 69.438 1.35243 78.3 9.1 8.7 5.9
47 1 7 0 35.004 70.009 1.34279 98.7 11.5 11.0 5.9
48 1 5 3 35.756 71.513 1.31821 9.8 1.1 1.1 5.9
49 3 2 2 35.841 71.682 1.31551 206.4 24.0 22.9 5.9
50 3 4 0 36.004 72.008 1.31036 76.6 8.9 8.5 5.9
51 2 6 1 36.223 72.445 1.30352 9.5 1.1 1.1 5.9
52 3 4 1 37.069 74.139 1.27787 43.1 5.0 4.8 6.0
53 1 3 4 37.317 74.633 1.27063 83.0 9.6 9.2 6.0
54 2 4 3 37.371 74.741 1.26906 18.2 2.1 2.0 6.0
55 0 6 3 38.158 76.315 1.24676 41.7 4.8 4.6 6.0
56 2 0 4 38.907 77.814 1.22644 14.7 1.7 1.6 6.0
57 2 1 4 39.268 78.535 1.21698 32.0 3.7 3.5 6.0
58 2 6 2 39.381 78.763 1.21404 11.5 1.3 1.3 6.0
59 3 0 3 39.651 79.302 1.20712 23.6 2.7 2.6 6.0
60 1 6 3 39.766 79.532 1.20421 11.9 1.4 1.3 6.0
61 1 4 4 39.849 79.699 1.20211 27.8 3.2 3.0 6.0
62 2 7 0 39.898 79.796 1.2009 13.0 1.5 1.4 6.0
63 3 4 2 40.206 80.412 1.19324 12.7 1.5 1.4 6.0
64 2 5 3 40.617 81.235 1.18322 32.7 3.8 3.6 6.1
65 4 0 0 41.51 83.02 1.16225 58.7 6.8 6.4 6.1
66 2 3 4 42.122 84.245 1.14845 13.4 1.6 1.4 6.1
67 3 3 3 42.854 85.709 1.13254 42.5 4.9 4.6 6.1
68 1 5 4 43.05 86.099 1.1284 29.9 3.5 3.2 6.1
69 0 2 5 43.245 86.49 1.1243 21.9 2.5 2.3 6.1
70 3 5 2 43.402 86.803 1.12105 52.0 6.0 5.6 6.1
71 2 7 2 44.002 88.004 1.10882 26.8 3.1 2.9 6.2
72 3 6 1 44.224 88.447 1.1044 29.6 3.4 3.2 6.2
73 2 4 4 44.596 89.192 1.09711 78.9 9.2 8.4 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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