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
14, t-olivine, at 5.3 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 = 4.646 alpha = 90.0
b = 9.804 beta = 90.0
c = 5.765 gamma = 90.0
Unit cell volume (cub. angs.) = 262.59
Molar volume ( cub.cm/mol.) = 39.54
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4276 0.0943 0.25 0.0 Si = 1.00
2 0.0 0.0 0.0 0.0 Mg = 1.00
3 0.9904 0.275 0.25 0.0 Mg = 1.00
4 0.7726 0.0913 0.25 0.0 O = 1.00
5 0.2244 0.4425 0.25 0.0 O = 1.00
6 0.2708 0.1649 0.0271 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4276 0.0943 0.25
2 2 0.0 0.0 0.0
3 3 0.9904 0.275 0.25
4 4 0.7726 0.0913 0.25
5 5 0.2244 0.4425 0.25
6 6 0.2708 0.1649 0.0271
7 1 0.5724 0.9057 0.75
8 3 0.0096 0.725 0.75
9 4 0.2274 0.9087 0.75
10 5 0.7756 0.5575 0.75
11 6 0.7292 0.8351 0.9729
12 2 0.0 0.0 0.5
13 6 0.7292 0.8351 0.5271
14 6 0.2708 0.1649 0.4729
15 1 0.0724 0.5943 0.25
16 2 0.5 0.5 0.0
17 3 0.5096 0.775 0.25
18 4 0.7274 0.5913 0.25
19 5 0.2756 0.9425 0.25
20 6 0.2292 0.6649 0.0271
21 1 0.9276 0.4057 0.75
22 3 0.4904 0.225 0.75
23 4 0.2726 0.4087 0.75
24 5 0.7244 0.0575 0.75
25 6 0.7708 0.3351 0.9729
26 2 0.5 0.5 0.5
27 6 0.7708 0.3351 0.5271
28 6 0.2292 0.6649 0.4729
X-ray density (g/cm cub.) = 3.56
MU (1/cm) = 109.093 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
1.6031 4
1.6313 6
1.6313 6
1.6473 5
2 Mg 2.52 6
1.9987 4
2.0545 6
1.9987 4
2.0545 6
2.0086 5
2.0086 5
3 Mg 2.52 6
2.0658 4
1.9694 5
2.1245 6
2.1245 6
1.985 6
1.985 6
4 O 3.264 12
2.744 6
2.7581 6
2.9836 6
2.9836 6
2.744 6
2.7581 6
2.7549 5
2.7313 5
2.9101 5
2.9101 5
2.8749 6
2.8749 6
5 O 3.264 12
3.0174 6
3.0174 6
2.7549 4
2.7313 4
2.531 6
2.9101 4
2.9101 4
3.1788 6
2.8464 6
3.1788 6
2.8464 6
2.531 6
6 O 3.264 12
2.7581 4
2.744 4
3.0174 5
2.9836 4
2.57 6
3.195 6
2.531 5
2.8749 4
2.8464 5
3.1788 5
2.8772 6
2.8772 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 9.041 18.081 0.102 78.07 2 26.4 158.4
2 1 1 0 10.572 21.144 0.119 56.51 4 5.3 9.3
3 0 2 1 11.903 23.807 0.134 44.13 4 45.0 517.5
4 1 0 1 12.294 24.589 0.138 41.24 4 26.5 167.7
5 1 1 1 13.118 26.237 0.147 35.97 8 18.5 143.4
6 1 2 0 13.205 26.409 0.148 35.48 4 23.6 114.2
7 1 2 1 15.345 30.691 0.172 25.76 8 13.3 53.0
8 0 0 2 15.499 30.999 0.173 25.21 2 44.7 146.2
9 1 3 0 16.749 33.497 0.187 21.32 4 64.2 509.5
10 0 2 2 18.059 36.119 0.201 18.09 4 7.7 6.2
11 0 4 0 18.317 36.634 0.204 17.53 2 0.4 0.0
12 1 3 1 18.52 37.041 0.206 17.11 8 59.7 707.2
13 1 1 2 18.914 37.828 0.21 16.34 8 67.5 864.0
14 2 0 0 19.365 38.73 0.215 15.51 2 9.9 4.4
15 2 1 0 19.924 39.848 0.221 14.56 4 31.3 82.6
16 0 4 1 19.968 39.936 0.222 14.49 4 35.7 107.0
17 1 2 2 20.582 41.165 0.228 13.54 8 50.5 400.2
18 1 4 0 20.813 41.626 0.231 13.21 4 59.8 273.6
19 2 1 1 21.471 42.942 0.238 12.32 8 35.4 178.8
20 2 2 0 21.527 43.054 0.238 12.25 4 6.9 3.4
21 1 4 1 22.31 44.62 0.246 11.3 8 1.4 0.3
22 2 2 1 22.986 45.972 0.253 10.56 8 0.3 0.0
23 1 3 2 23.142 46.283 0.255 10.4 8 17.8 38.2
24 2 3 0 24.006 48.011 0.264 9.57 4 24.4 33.1
25 0 4 2 24.364 48.727 0.268 9.26 4 22.9 28.0
26 2 0 2 25.205 50.411 0.276 8.57 4 19.8 19.4
27 1 5 0 25.239 50.478 0.277 8.54 4 36.5 65.9
28 2 3 1 25.354 50.707 0.278 8.46 8 3.6 1.3
29 0 2 3 25.502 51.004 0.279 8.34 4 11.9 6.8
30 2 1 2 25.661 51.323 0.281 8.23 8 12.4 14.8
31 1 0 3 25.707 51.415 0.282 8.19 4 3.7 0.6
32 1 1 3 26.157 52.314 0.286 7.88 8 17.6 28.4
33 1 4 2 26.397 52.795 0.289 7.71 8 7.0 4.3
34 1 5 1 26.541 53.082 0.29 7.62 8 20.4 36.7
35 2 2 2 26.996 53.992 0.295 7.33 8 85.4 619.5
36 2 4 0 27.184 54.369 0.297 7.21 4 66.4 184.5
37 1 2 3 27.475 54.95 0.299 7.04 8 20.6 34.8
38 0 6 0 28.126 56.251 0.306 6.68 2 10.6 2.2
39 2 4 1 28.424 56.848 0.309 6.52 8 39.9 120.6
40 2 3 2 29.127 58.253 0.316 6.17 8 22.2 35.3
41 0 6 1 29.339 58.678 0.318 6.07 4 55.2 107.3
42 1 3 3 29.583 59.165 0.32 5.96 8 50.9 178.9
43 1 6 0 29.981 59.962 0.324 5.78 4 14.4 7.0
44 1 5 2 30.213 60.425 0.327 5.68 8 20.6 27.9
45 3 1 0 30.235 60.47 0.327 5.67 4 26.4 22.9
46 0 4 3 30.621 61.241 0.331 5.52 4 48.5 75.4
47 2 5 0 30.936 61.871 0.334 5.39 4 3.3 0.3
48 3 0 1 30.999 61.997 0.334 5.37 4 22.3 15.5
49 1 6 1 31.149 62.298 0.336 5.31 8 1.3 0.1
50 3 1 1 31.398 62.795 0.338 5.22 8 20.0 24.3
51 3 2 0 31.441 62.881 0.339 5.2 4 27.9 23.5
52 2 1 3 31.743 63.487 0.342 5.09 8 26.4 41.2
53 2 4 2 31.956 63.912 0.344 5.02 8 26.4 40.6
54 2 5 1 32.084 64.167 0.345 4.98 8 31.7 58.0
55 0 0 4 32.307 64.614 0.347 4.9 2 139.1 275.0
56 1 4 3 32.388 64.777 0.348 4.88 8 7.1 2.9
57 3 2 1 32.579 65.157 0.35 4.82 8 14.5 11.8
58 0 6 2 32.812 65.624 0.352 4.74 4 121.3 404.5
59 2 2 3 32.917 65.835 0.353 4.71 8 17.7 17.0
60 3 3 0 33.395 66.79 0.357 4.57 4 34.6 31.6
61 0 2 4 33.854 67.707 0.362 4.44 4 18.8 9.1
62 1 1 4 34.407 68.814 0.367 4.29 8 2.1 0.2
63 3 3 1 34.499 68.998 0.368 4.27 8 40.9 82.9
64 1 6 2 34.519 69.038 0.368 4.26 8 9.5 4.5
65 3 1 2 34.755 69.509 0.37 4.2 8 40.1 78.5
66 2 3 3 34.828 69.657 0.371 4.19 8 1.2 0.1
67 1 7 0 35.059 70.118 0.373 4.13 4 64.1 98.6
68 2 6 0 35.194 70.388 0.374 4.1 4 12.5 3.7
69 2 5 2 35.407 70.814 0.376 4.05 8 9.3 4.0
70 1 2 4 35.537 71.073 0.377 4.02 8 10.3 5.0
71 1 5 3 35.819 71.637 0.38 3.96 8 14.8 10.1
72 3 2 2 35.879 71.759 0.38 3.95 8 67.3 207.5
73 3 4 0 36.04 72.08 0.382 3.91 4 58.3 77.0
74 1 7 1 36.14 72.28 0.383 3.89 8 10.6 5.0
75 2 6 1 36.273 72.546 0.384 3.86 8 14.7 9.6
76 3 4 1 37.109 74.218 0.392 3.7 8 31.8 43.4
77 1 3 4 37.387 74.774 0.394 3.65 8 44.3 83.1
78 2 4 3 37.429 74.858 0.395 3.64 8 20.8 18.2
79 3 3 2 37.723 75.446 0.397 3.59 8 0.6 0.0
80 0 6 3 38.228 76.455 0.402 3.51 4 45.4 41.9
81 0 4 4 38.317 76.633 0.402 3.49 4 7.8 1.2
82 0 8 0 38.943 77.885 0.408 3.4 2 10.5 1.1
83 2 0 4 38.973 77.947 0.408 3.39 4 27.3 14.7
84 1 7 2 39.312 78.623 0.411 3.35 8 13.5 7.1
85 3 5 0 39.332 78.663 0.411 3.34 4 21.0 8.6
86 2 1 4 39.335 78.669 0.411 3.34 8 20.5 16.3
87 2 6 2 39.441 78.882 0.412 3.33 8 17.3 11.5
88 3 0 3 39.702 79.404 0.415 3.29 4 35.1 23.6
89 1 6 3 39.838 79.675 0.416 3.28 8 17.6 11.8
90 1 4 4 39.925 79.851 0.417 3.26 8 27.2 28.1
91 2 7 0 39.956 79.912 0.417 3.26 4 20.5 7.9
92 0 8 1 39.985 79.97 0.417 3.26 4 16.7 5.2
93 3 1 3 40.062 80.123 0.418 3.25 8 12.3 5.7
94 3 4 2 40.255 80.51 0.419 3.22 8 18.4 12.6
95 3 5 1 40.371 80.743 0.42 3.21 8 8.1 2.5
96 2 2 4 40.413 80.826 0.421 3.2 8 3.6 0.5
97 1 8 0 40.545 81.09 0.422 3.19 4 15.1 4.2
98 2 5 3 40.683 81.367 0.423 3.17 8 29.8 32.8
99 2 7 1 40.992 81.984 0.426 3.14 8 14.0 7.2
100 3 2 3 41.135 82.271 0.427 3.12 8 6.5 1.5
101 4 0 0 41.543 83.085 0.43 3.08 2 78.3 54.8
102 1 8 1 41.577 83.155 0.431 3.08 8 11.1 4.4
103 4 1 0 41.899 83.797 0.433 3.05 4 10.6 2.0
104 2 3 4 42.196 84.393 0.436 3.02 8 19.6 13.4
105 3 3 3 42.914 85.827 0.442 2.96 8 35.3 42.8
106 4 1 1 42.926 85.851 0.442 2.96 8 9.8 3.3
107 4 2 0 42.964 85.928 0.442 2.96 4 0.4 0.0
108 0 8 2 43.078 86.156 0.443 2.95 4 18.6 5.9
109 1 5 4 43.134 86.267 0.444 2.94 8 29.7 30.2
110 3 6 0 43.258 86.516 0.445 2.93 4 1.3 0.0
111 0 2 5 43.338 86.675 0.445 2.93 4 35.9 21.9
112 3 5 2 43.459 86.919 0.446 2.92 8 34.1 39.5
113 1 0 5 43.498 86.996 0.447 2.92 4 27.0 12.4
114 1 1 5 43.852 87.704 0.45 2.89 8 8.4 2.3
115 4 2 1 43.988 87.977 0.451 2.89 8 8.0 2.1
116 2 7 2 44.074 88.147 0.452 2.88 8 28.4 26.9
117 3 6 1 44.282 88.564 0.453 2.87 8 29.8 29.5
118 1 7 3 44.463 88.927 0.455 2.86 8 11.6 4.5
119 2 6 3 44.59 89.18 0.456 2.85 8 14.5 7.0
120 1 8 2 44.654 89.308 0.456 2.85 8 23.6 18.4
121 2 4 4 44.677 89.353 0.456 2.85 8 42.9 60.7
122 4 3 0 44.734 89.468 0.457 2.84 4 21.0 7.3
123 1 2 5 44.914 89.827 0.458 2.83 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 9.041 18.081 4.902 158.4 18.3 18.6 5.6
2 1 1 0 10.572 21.144 4.19843 9.3 1.1 1.1 5.6
3 0 2 1 11.903 23.807 3.73447 517.5 59.9 60.6 5.6
4 1 0 1 12.294 24.589 3.61749 167.7 19.4 19.6 5.6
5 1 1 1 13.118 26.237 3.39383 143.4 16.6 16.8 5.6
6 1 2 0 13.205 26.409 3.37209 114.2 13.2 13.3 5.6
7 1 2 1 15.345 30.691 2.91072 53.0 6.1 6.2 5.6
8 0 0 2 15.499 30.999 2.8825 146.2 16.9 17.0 5.6
9 1 3 0 16.749 33.497 2.67297 509.5 59.0 59.2 5.7
10 1 3 1 18.52 37.041 2.42499 707.2 81.9 81.9 5.7
11 1 1 2 18.914 37.828 2.37634 864.0 100.0 100.0 5.7
12 2 1 0 19.924 39.848 2.26041 82.6 9.6 9.5 5.7
13 0 4 1 19.968 39.936 2.25561 107.0 12.4 12.4 5.7
14 1 2 2 20.582 41.165 2.19108 400.2 46.3 46.2 5.7
15 1 4 0 20.813 41.626 2.16783 273.6 31.7 31.5 5.7
16 2 1 1 21.471 42.942 2.10443 178.8 20.7 20.6 5.7
17 1 3 2 23.142 46.283 1.95997 38.2 4.4 4.4 5.7
18 2 3 0 24.006 48.011 1.89339 33.1 3.8 3.8 5.7
19 0 4 2 24.364 48.727 1.86723 28.0 3.2 3.2 5.7
20 2 0 2 25.205 50.411 1.80874 19.4 2.2 2.2 5.8
21 1 5 0 25.239 50.478 1.8065 65.9 7.6 7.5 5.8
22 2 1 2 25.661 51.323 1.77873 14.8 1.7 1.7 5.8
23 1 1 3 26.157 52.314 1.74733 28.4 3.3 3.2 5.8
24 1 5 1 26.541 53.082 1.72385 36.7 4.3 4.2 5.8
25 2 2 2 26.996 53.992 1.69691 619.5 71.7 70.4 5.8
26 2 4 0 27.184 54.369 1.68604 184.5 21.4 21.0 5.8
27 1 2 3 27.475 54.95 1.66959 34.8 4.0 3.9 5.8
28 2 4 1 28.424 56.848 1.61826 120.6 14.0 13.7 5.8
29 2 3 2 29.127 58.253 1.58252 35.3 4.1 4.0 5.8
30 0 6 1 29.339 58.678 1.57207 107.3 12.4 12.1 5.8
31 1 3 3 29.583 59.165 1.56029 178.9 20.7 20.2 5.8
32 1 5 2 30.213 60.425 1.53073 50.8 5.9 5.7 5.8
33 0 4 3 30.621 61.241 1.51228 75.4 8.7 8.5 5.8
34 3 0 1 30.999 61.997 1.49564 15.5 1.8 1.7 5.8
35 3 1 1 31.398 62.795 1.47854 24.3 2.8 2.7 5.9
36 3 2 0 31.441 62.881 1.47672 23.5 2.7 2.6 5.9
37 2 1 3 31.743 63.487 1.46409 41.2 4.8 4.6 5.9
38 2 4 2 31.956 63.912 1.45536 40.6 4.7 4.5 5.9
39 2 5 1 32.084 64.167 1.4502 58.0 6.7 6.5 5.9
40 0 0 4 32.307 64.614 1.44125 275.0 31.8 30.8 5.9
41 3 2 1 32.579 65.157 1.43054 11.8 1.4 1.3 5.9
42 0 6 2 32.812 65.624 1.42149 404.5 46.8 45.2 5.9
43 2 2 3 32.917 65.835 1.41744 17.0 2.0 1.9 5.9
44 3 3 0 33.395 66.79 1.39948 31.6 3.7 3.5 5.9
45 0 2 4 33.854 67.707 1.38272 9.1 1.1 1.0 5.9
46 3 3 1 34.499 68.998 1.35998 87.4 10.1 9.7 5.9
47 3 1 2 34.755 69.509 1.35122 78.5 9.1 8.7 5.9
48 1 7 0 35.059 70.118 1.34097 98.6 11.4 10.9 5.9
49 1 5 3 35.819 71.637 1.31622 10.1 1.2 1.1 5.9
50 3 2 2 35.879 71.759 1.31429 207.5 24.0 22.9 5.9
51 3 4 0 36.04 72.08 1.30922 77.0 8.9 8.5 5.9
52 2 6 1 36.273 72.546 1.30196 9.6 1.1 1.1 6.0
53 3 4 1 37.109 74.218 1.27671 43.4 5.0 4.8 6.0
54 1 3 4 37.387 74.774 1.26859 83.1 9.6 9.1 6.0
55 2 4 3 37.429 74.858 1.26738 18.2 2.1 2.0 6.0
56 0 6 3 38.228 76.455 1.24482 41.9 4.9 4.6 6.0
57 2 0 4 38.973 77.947 1.22469 14.7 1.7 1.6 6.0
58 2 1 4 39.335 78.669 1.21524 32.0 3.7 3.5 6.0
59 2 6 2 39.441 78.882 1.2125 11.5 1.3 1.3 6.0
60 3 0 3 39.702 79.404 1.20583 23.6 2.7 2.6 6.0
61 1 6 3 39.838 79.675 1.20241 11.8 1.4 1.3 6.0
62 1 4 4 39.925 79.851 1.20021 28.1 3.2 3.0 6.0
63 2 7 0 39.956 79.912 1.19943 13.2 1.5 1.4 6.0
64 3 4 2 40.255 80.51 1.19203 12.6 1.5 1.4 6.1
65 2 5 3 40.683 81.367 1.18163 32.8 3.8 3.5 6.1
66 4 0 0 41.543 83.085 1.1615 54.8 6.3 5.9 6.1
67 2 3 4 42.196 84.393 1.14681 13.4 1.6 1.4 6.1
68 3 3 3 42.914 85.827 1.13128 46.1 5.3 4.9 6.1
69 1 5 4 43.134 86.267 1.12663 30.2 3.5 3.2 6.1
70 0 2 5 43.338 86.675 1.12237 21.9 2.5 2.3 6.1
71 3 5 2 43.459 86.919 1.11986 39.5 4.6 4.2 6.1
72 1 0 5 43.498 86.996 1.11905 12.4 1.4 1.3 6.1
73 2 7 2 44.074 88.147 1.10739 26.9 3.1 2.9 6.2
74 3 6 1 44.282 88.564 1.10326 29.5 3.4 3.1 6.2
75 2 4 4 44.677 89.353 1.09554 79.1 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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