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
21, t-olivine, at 22.0 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 = 4.561 alpha = 90.0
b = 9.452 beta = 90.0
c = 5.592 gamma = 90.0
Unit cell volume (cub. angs.) = 241.07
Molar volume ( cub.cm/mol.) = 36.3
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4272 0.0955 0.25 0.0 Si = 1.00
2 0.0 0.0 0.0 0.0 Mg = 1.00
3 0.9887 0.2737 0.25 0.0 Mg = 1.00
4 0.7737 0.0908 0.25 0.0 O = 1.00
5 0.2263 0.4396 0.25 0.0 O = 1.00
6 0.265 0.1673 0.0234 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4272 0.0955 0.25
2 2 0.0 0.0 0.0
3 3 0.9887 0.2737 0.25
4 4 0.7737 0.0908 0.25
5 5 0.2263 0.4396 0.25
6 6 0.265 0.1673 0.0234
7 1 0.5728 0.9045 0.75
8 3 0.0113 0.7263 0.75
9 4 0.2263 0.9092 0.75
10 5 0.7737 0.5604 0.75
11 6 0.735 0.8327 0.9766
12 2 0.0 0.0 0.5
13 6 0.735 0.8327 0.5234
14 6 0.265 0.1673 0.4766
15 1 0.0728 0.5955 0.25
16 2 0.5 0.5 0.0
17 3 0.5113 0.7737 0.25
18 4 0.7263 0.5908 0.25
19 5 0.2737 0.9396 0.25
20 6 0.235 0.6673 0.0234
21 1 0.9272 0.4045 0.75
22 3 0.4887 0.2263 0.75
23 4 0.2737 0.4092 0.75
24 5 0.7263 0.0604 0.75
25 6 0.765 0.3327 0.9766
26 2 0.5 0.5 0.5
27 6 0.765 0.3327 0.5234
28 6 0.235 0.6673 0.4766
X-ray density (g/cm cub.) = 3.88
MU (1/cm) = 118.831 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
1.581 4
1.6166 6
1.6166 6
1.6314 5
2 Mg 2.52 6
1.9381 4
1.9946 6
1.9381 4
1.9946 6
1.9593 5
1.9593 5
3 Mg 2.52 6
1.9875 4
1.9061 5
2.0507 6
2.0507 6
1.9208 6
1.9208 6
4 O 3.264 12
2.6739 6
2.7408 6
2.8844 6
2.8844 6
2.6739 6
2.7408 6
2.6913 5
2.6913 5
2.819 5
2.819 5
2.7508 6
2.7508 6
5 O 3.264 12
2.8742 6
2.8742 6
2.6913 4
2.6913 4
2.4979 6
2.819 4
2.819 4
3.0652 6
2.7902 6
3.0652 6
2.7902 6
2.4979 6
6 O 3.264 12
2.7408 4
2.6739 4
2.8742 5
2.8844 4
2.5343 6
3.0577 6
2.4979 5
2.7508 4
2.7902 5
3.0652 5
2.7773 6
2.7773 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 9.38 18.761 0.106 72.36 2 23.3 134.9
2 1 1 0 10.808 21.616 0.122 53.98 4 3.1 3.6
3 0 2 1 12.322 24.643 0.139 41.05 4 43.3 530.4
4 1 0 1 12.588 25.176 0.141 39.24 4 24.9 166.8
5 1 1 1 13.455 26.909 0.151 34.1 8 18.7 163.4
6 1 2 0 13.574 27.149 0.152 33.46 4 22.4 115.6
7 1 2 1 15.792 31.583 0.177 24.21 8 13.0 56.3
8 0 0 2 15.991 31.983 0.179 23.57 2 43.5 153.5
9 1 3 0 17.286 34.572 0.193 19.9 4 62.2 529.6
10 0 2 2 18.669 37.338 0.208 16.81 4 7.8 7.1
11 0 4 0 19.025 38.049 0.212 16.13 2 0.8 0.0
12 1 3 1 19.118 38.236 0.213 15.95 8 59.2 769.9
13 1 1 2 19.467 38.933 0.216 15.33 8 66.8 941.8
14 2 0 0 19.741 39.482 0.219 14.86 2 9.3 4.4
15 2 1 0 20.332 40.664 0.226 13.92 4 29.7 84.3
16 0 4 1 20.725 41.45 0.23 13.33 4 34.3 107.8
17 1 2 2 21.218 42.436 0.235 12.65 8 49.6 428.2
18 1 4 0 21.539 43.077 0.238 12.23 4 60.4 306.8
19 2 1 1 21.948 43.896 0.243 11.72 8 34.3 190.1
20 2 2 0 22.027 44.053 0.243 11.63 4 8.0 5.2
21 1 4 1 23.086 46.173 0.255 10.46 8 3.1 1.4
22 2 2 1 23.549 47.098 0.259 10.0 8 2.3 0.7
23 1 3 2 23.904 47.808 0.263 9.67 8 16.0 34.2
24 2 3 0 24.643 49.286 0.271 9.02 4 23.6 34.5
25 0 4 2 25.265 50.529 0.277 8.52 4 25.4 37.9
26 2 0 2 25.841 51.682 0.283 8.1 4 20.3 23.1
27 2 3 1 26.048 52.096 0.285 7.95 8 3.9 1.6
28 1 5 0 26.173 52.346 0.286 7.86 4 37.5 76.3
29 2 1 2 26.323 52.645 0.288 7.76 8 15.3 25.1
30 0 2 3 26.374 52.747 0.288 7.73 4 14.2 10.7
31 1 0 3 26.514 53.028 0.29 7.64 4 1.5 0.1
32 1 1 3 26.987 53.975 0.295 7.33 8 16.5 27.5
33 1 4 2 27.322 54.645 0.298 7.13 8 7.8 5.9
34 1 5 1 27.522 55.044 0.3 7.01 8 21.5 44.7
35 2 2 2 27.733 55.466 0.302 6.89 8 85.4 691.7
36 2 4 0 27.996 55.992 0.305 6.75 4 64.9 195.4
37 1 2 3 28.375 56.75 0.308 6.55 8 19.3 33.5
38 0 6 0 29.272 58.545 0.317 6.1 2 12.6 3.3
39 2 4 1 29.288 58.577 0.318 6.09 8 37.7 119.1
40 2 3 2 29.984 59.968 0.324 5.78 8 22.1 38.8
41 0 6 1 30.53 61.061 0.33 5.55 4 52.6 105.9
42 1 3 3 30.596 61.192 0.33 5.53 8 50.4 193.0
43 3 1 0 30.875 61.75 0.333 5.42 4 24.1 21.6
44 1 6 0 31.152 62.304 0.336 5.31 4 11.1 4.5
45 1 5 2 31.335 62.671 0.338 5.24 8 19.2 26.7
46 3 0 1 31.671 63.342 0.341 5.12 4 21.5 16.2
47 0 4 3 31.758 63.516 0.342 5.09 4 45.0 71.0
48 2 5 0 31.956 63.911 0.344 5.02 4 0.9 0.0
49 3 1 1 32.095 64.191 0.345 4.97 8 19.1 25.0
50 3 2 0 32.156 64.312 0.345 4.95 4 27.9 26.6
51 1 6 1 32.366 64.733 0.347 4.88 8 2.8 0.5
52 2 1 3 32.677 65.354 0.35 4.78 8 26.5 46.1
53 2 4 2 32.976 65.951 0.353 4.69 8 24.1 37.4
54 2 5 1 33.154 66.308 0.355 4.64 8 32.3 66.7
55 3 2 1 33.351 66.701 0.357 4.58 8 14.9 14.0
56 0 0 4 33.435 66.87 0.358 4.56 2 137.4 296.2
57 1 4 3 33.557 67.114 0.359 4.52 8 3.4 0.7
58 2 2 3 33.921 67.842 0.362 4.42 8 16.9 17.3
59 0 6 2 34.141 68.282 0.364 4.36 4 120.2 433.5
60 3 3 0 34.233 68.465 0.365 4.34 4 35.8 38.3
61 0 2 4 35.071 70.142 0.373 4.13 4 16.3 7.6
62 3 3 1 35.392 70.785 0.376 4.05 8 40.2 90.1
63 1 1 4 35.593 71.186 0.378 4.01 8 1.3 0.1
64 3 1 2 35.622 71.244 0.378 4.0 8 38.4 81.2
65 1 6 2 35.88 71.76 0.38 3.94 8 11.3 6.9
66 2 3 3 35.948 71.896 0.381 3.93 8 0.8 0.0
67 2 6 0 36.462 72.923 0.386 3.82 4 12.1 3.9
68 1 7 0 36.508 73.015 0.386 3.81 4 61.4 98.8
69 2 5 2 36.632 73.264 0.387 3.79 8 7.5 3.0
70 1 2 4 36.791 73.581 0.389 3.76 8 11.1 6.4
71 3 2 2 36.82 73.639 0.389 3.75 8 67.5 235.3
72 3 4 0 37.046 74.092 0.391 3.71 4 57.9 85.5
73 1 5 3 37.187 74.374 0.392 3.69 8 16.6 13.9
74 2 6 1 37.592 75.185 0.396 3.61 8 15.7 12.3
75 1 7 1 37.638 75.276 0.396 3.61 8 9.7 4.7
76 3 4 1 38.171 76.341 0.401 3.52 8 32.1 49.9
77 2 4 3 38.711 77.422 0.406 3.43 8 20.1 19.2
78 1 3 4 38.756 77.512 0.406 3.43 8 42.9 86.9
79 3 3 2 38.784 77.569 0.407 3.42 8 3.9 0.7
80 0 4 4 39.806 79.612 0.416 3.28 4 7.1 1.1
81 0 6 3 39.807 79.613 0.416 3.28 4 44.6 45.0
82 2 0 4 40.261 80.523 0.42 3.22 4 25.4 14.3
83 3 5 0 40.555 81.11 0.422 3.19 4 20.4 9.1
84 2 1 4 40.647 81.294 0.423 3.18 8 20.1 17.6
85 0 8 0 40.689 81.378 0.423 3.17 2 10.7 1.2
86 3 0 3 40.829 81.659 0.424 3.16 4 32.6 23.1
87 2 6 2 40.922 81.844 0.425 3.15 8 16.0 11.1
88 1 7 2 40.967 81.934 0.426 3.14 8 10.7 5.0
89 3 1 3 41.213 82.427 0.428 3.12 8 13.3 7.6
90 1 4 4 41.46 82.92 0.43 3.09 8 28.3 34.2
91 1 6 3 41.46 82.92 0.43 3.09 8 16.4 11.5
92 3 4 2 41.488 82.975 0.43 3.09 8 15.9 10.8
93 2 7 0 41.526 83.051 0.43 3.08 4 21.9 10.1
94 3 5 1 41.652 83.304 0.431 3.07 8 9.7 3.9
95 0 8 1 41.786 83.571 0.433 3.06 4 15.8 5.2
96 2 2 4 41.798 83.597 0.433 3.06 8 4.7 0.9
97 2 5 3 42.181 84.363 0.436 3.02 8 29.7 36.7
98 1 8 0 42.335 84.671 0.437 3.01 4 14.3 4.3
99 3 2 3 42.362 84.725 0.437 3.01 8 7.2 2.1
100 4 0 0 42.496 84.992 0.439 2.99 2 77.8 62.4
101 2 7 1 42.618 85.237 0.44 2.98 8 12.8 6.8
102 4 1 0 42.878 85.755 0.442 2.96 4 13.9 3.9
103 1 8 1 43.426 86.851 0.446 2.92 8 10.3 4.2
104 2 3 4 43.707 87.415 0.449 2.9 8 18.9 14.2
105 4 1 1 43.966 87.933 0.451 2.89 8 10.1 4.1
106 4 2 0 44.021 88.042 0.451 2.88 4 0.7 0.0
107 3 3 3 44.269 88.537 0.453 2.87 8 34.3 46.3
108 3 6 0 44.758 89.517 0.457 2.84 4 4.2 0.3
109 1 5 4 44.893 89.787 0.458 2.83 8 30.1 35.2
110 3 5 2 44.921 89.842 0.458 2.83 8 32.3 40.8
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 9.38 18.761 4.726 134.9 14.3 14.6 5.6
2 0 2 1 12.322 24.643 3.60957 530.4 56.3 57.0 5.6
3 1 0 1 12.588 25.176 3.53444 166.8 17.7 17.9 5.6
4 1 1 1 13.455 26.909 3.31055 163.4 17.3 17.5 5.6
5 1 2 0 13.574 27.149 3.2819 115.6 12.3 12.4 5.6
6 1 2 1 15.792 31.583 2.83044 56.3 6.0 6.0 5.6
7 0 0 2 15.991 31.983 2.796 153.5 16.3 16.4 5.6
8 1 3 0 17.286 34.572 2.5923 529.6 56.2 56.5 5.7
9 1 3 1 19.118 38.236 2.35188 769.9 81.7 81.8 5.7
10 1 1 2 19.467 38.933 2.31137 941.8 100.0 100.0 5.7
11 2 1 0 20.332 40.664 2.21689 84.3 8.9 8.9 5.7
12 0 4 1 20.725 41.45 2.17664 107.8 11.4 11.4 5.7
13 1 2 2 21.218 42.436 2.12834 428.2 45.5 45.3 5.7
14 1 4 0 21.539 43.077 2.09813 306.8 32.6 32.4 5.7
15 2 1 1 21.948 43.896 2.06085 190.1 20.2 20.1 5.7
16 1 3 2 23.904 47.808 1.90097 34.2 3.6 3.6 5.7
17 2 3 0 24.643 49.286 1.84736 34.5 3.7 3.6 5.7
18 0 4 2 25.265 50.529 1.80479 37.9 4.0 4.0 5.8
19 2 0 2 25.841 51.682 1.76722 23.1 2.4 2.4 5.8
20 1 5 0 26.173 52.346 1.74634 76.3 8.1 8.0 5.8
21 2 1 2 26.323 52.645 1.73712 25.1 2.7 2.6 5.8
22 0 2 3 26.374 52.747 1.734 10.7 1.1 1.1 5.8
23 1 1 3 26.987 53.975 1.69742 27.5 2.9 2.9 5.8
24 1 5 1 27.522 55.044 1.66695 44.7 4.7 4.7 5.8
25 2 2 2 27.733 55.466 1.65528 691.7 73.4 72.1 5.8
26 2 4 0 27.996 55.992 1.64095 195.4 20.7 20.3 5.8
27 1 2 3 28.375 56.75 1.62082 33.5 3.6 3.5 5.8
28 2 4 1 29.288 58.577 1.57455 122.4 13.0 12.7 5.8
29 2 3 2 29.984 59.968 1.54131 38.8 4.1 4.0 5.8
30 0 6 1 30.53 61.061 1.51631 105.9 11.2 10.9 5.8
31 1 3 3 30.596 61.192 1.51338 193.0 20.5 19.9 5.8
32 3 1 0 30.875 61.75 1.50104 21.6 2.3 2.2 5.8
33 1 5 2 31.335 62.671 1.48117 26.7 2.8 2.8 5.8
34 3 0 1 31.671 63.342 1.46708 16.2 1.7 1.7 5.9
35 0 4 3 31.758 63.516 1.46348 71.0 7.5 7.3 5.9
36 3 1 1 32.095 64.191 1.44972 25.0 2.7 2.6 5.9
37 3 2 0 32.156 64.312 1.44729 26.6 2.8 2.7 5.9
38 2 1 3 32.677 65.354 1.4267 46.1 4.9 4.7 5.9
39 2 4 2 32.976 65.951 1.41522 37.4 4.0 3.8 5.9
40 2 5 1 33.154 66.308 1.40846 66.7 7.1 6.8 5.9
41 3 2 1 33.351 66.701 1.40112 14.0 1.5 1.4 5.9
42 0 0 4 33.435 66.87 1.398 296.2 31.4 30.3 5.9
43 2 2 3 33.921 67.842 1.38031 17.3 1.8 1.8 5.9
44 0 6 2 34.141 68.282 1.37248 433.5 46.0 44.3 5.9
45 3 3 0 34.233 68.465 1.36925 38.3 4.1 3.9 5.9
46 3 3 1 35.392 70.785 1.32996 90.1 9.6 9.2 5.9
47 3 1 2 35.622 71.244 1.32251 81.2 8.6 8.2 5.9
48 1 7 0 36.508 73.015 1.29474 98.8 10.5 10.0 6.0
49 3 2 2 36.82 73.639 1.2853 241.6 25.7 24.4 6.0
50 3 4 0 37.046 74.092 1.27856 85.5 9.1 8.6 6.0
51 1 5 3 37.187 74.374 1.27442 13.9 1.5 1.4 6.0
52 2 6 1 37.592 75.185 1.26268 12.3 1.3 1.2 6.0
53 3 4 1 38.171 76.341 1.2464 49.9 5.3 5.0 6.0
54 2 4 3 38.711 77.422 1.23168 19.2 2.0 1.9 6.0
55 1 3 4 38.756 77.512 1.23047 87.6 9.3 8.8 6.0
56 0 6 3 39.807 79.613 1.20319 46.1 4.9 4.6 6.0
57 2 0 4 40.261 80.523 1.19187 14.3 1.5 1.4 6.1
58 2 1 4 40.647 81.294 1.18251 17.6 1.9 1.8 6.1
59 3 0 3 40.829 81.659 1.17815 23.1 2.5 2.3 6.1
60 2 6 2 40.922 81.844 1.17594 11.1 1.2 1.1 6.1
61 1 4 4 41.46 82.92 1.1634 56.4 6.0 5.6 6.1
62 2 7 0 41.526 83.051 1.16189 10.1 1.1 1.0 6.1
63 2 5 3 42.181 84.363 1.14714 36.7 3.9 3.6 6.1
64 4 0 0 42.496 84.992 1.14025 62.4 6.6 6.2 6.1
65 2 3 4 43.707 87.415 1.11477 14.2 1.5 1.4 6.2
66 3 3 3 44.269 88.537 1.10352 46.3 4.9 4.5 6.2
67 3 5 2 44.921 89.842 1.09084 76.0 8.1 7.4 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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