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
16, t-olivine, at 8.6 GPa, f0olivine, 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 = 4.626 alpha = 90.0
b = 9.722 beta = 90.0
c = 5.725 gamma = 90.0
Unit cell volume (cub. angs.) = 257.48
Molar volume ( cub.cm/mol.) = 38.77
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4275 0.0945 0.25 0.0 Si = 1.00
2 0.0 0.0 0.0 0.0 Mg = 1.00
3 0.99 0.2746 0.25 0.0 Mg = 1.00
4 0.7729 0.0913 0.25 0.0 O = 1.00
5 0.2248 0.4418 0.25 0.0 O = 1.00
6 0.2696 0.1655 0.0263 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4275 0.0945 0.25
2 2 0.0 0.0 0.0
3 3 0.99 0.2746 0.25
4 4 0.7729 0.0913 0.25
5 5 0.2248 0.4418 0.25
6 6 0.2696 0.1655 0.0263
7 1 0.5725 0.9055 0.75
8 3 0.01 0.7254 0.75
9 4 0.2271 0.9087 0.75
10 5 0.7752 0.5582 0.75
11 6 0.7304 0.8345 0.9737
12 2 0.0 0.0 0.5
13 6 0.7304 0.8345 0.5263
14 6 0.2696 0.1655 0.4737
15 1 0.0725 0.5945 0.25
16 2 0.5 0.5 0.0
17 3 0.51 0.7746 0.25
18 4 0.7271 0.5913 0.25
19 5 0.2752 0.9418 0.25
20 6 0.2304 0.6655 0.0263
21 1 0.9275 0.4055 0.75
22 3 0.49 0.2254 0.75
23 4 0.2729 0.4087 0.75
24 5 0.7248 0.0582 0.75
25 6 0.7696 0.3345 0.9737
26 2 0.5 0.5 0.5
27 6 0.7696 0.3345 0.5263
28 6 0.2304 0.6655 0.4737
X-ray density (g/cm cub.) = 3.63
MU (1/cm) = 111.261 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
1.5981 4
1.6279 6
1.6279 6
1.6432 5
2 Mg 2.52 6
1.985 4
2.0413 6
1.985 4
2.0413 6
1.9973 5
1.9973 5
3 Mg 2.52 6
2.0456 4
1.955 5
2.1067 6
2.1067 6
1.97 6
1.97 6
4 O 3.264 12
2.7277 6
2.7534 6
2.9621 6
2.9621 6
2.7277 6
2.7534 6
2.7408 5
2.7227 5
2.8891 5
2.8891 5
2.8448 6
2.8448 6
5 O 3.264 12
2.9831 6
2.9831 6
2.7408 4
2.7227 4
2.524 6
2.8891 4
2.8891 4
3.1531 6
2.8328 6
3.1531 6
2.8328 6
2.524 6
6 O 3.264 12
2.7534 4
2.7277 4
2.9831 5
2.9621 4
2.5614 6
3.1636 6
2.524 5
2.8448 4
2.8328 5
3.1531 5
2.8531 6
2.8531 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 9.118 18.235 0.103 76.72 2 25.7 152.5
2 1 1 0 10.626 21.252 0.12 55.91 4 4.8 7.8
3 0 2 1 11.998 23.996 0.135 43.4 4 44.6 521.7
4 1 0 1 12.361 24.723 0.139 40.77 4 26.1 167.8
5 1 1 1 13.195 26.39 0.148 35.53 8 18.6 148.3
6 1 2 0 13.289 26.578 0.149 35.0 4 23.3 114.2
7 1 2 1 15.447 30.894 0.173 25.39 8 13.3 54.0
8 0 0 2 15.61 31.221 0.175 24.83 2 44.4 147.9
9 1 3 0 16.871 33.741 0.188 20.99 4 63.6 512.9
10 0 2 2 18.197 36.394 0.203 17.79 4 7.7 6.4
11 0 4 0 18.477 36.954 0.206 17.2 2 0.0 0.0
12 1 3 1 18.656 37.312 0.208 16.84 8 59.6 721.9
13 1 1 2 19.039 38.078 0.212 16.1 8 67.3 880.7
14 2 0 0 19.452 38.905 0.216 15.35 2 9.7 4.4
15 2 1 0 20.018 40.036 0.222 14.41 4 31.0 83.4
16 0 4 1 20.139 40.278 0.223 14.21 4 35.3 106.7
17 1 2 2 20.726 41.452 0.23 13.33 8 50.3 406.8
18 1 4 0 20.978 41.955 0.232 12.98 4 59.9 280.8
19 2 1 1 21.581 43.161 0.239 12.18 8 35.2 181.6
20 2 2 0 21.642 43.283 0.239 12.1 4 7.2 3.8
21 1 4 1 22.486 44.971 0.248 11.1 8 1.8 0.4
22 2 2 1 23.115 46.23 0.255 10.43 8 0.8 0.1
23 1 3 2 23.314 46.628 0.257 10.23 8 17.5 37.9
24 2 3 0 24.151 48.303 0.266 9.44 4 24.2 33.3
25 0 4 2 24.567 49.134 0.27 9.08 4 23.4 30.1
26 2 0 2 25.35 50.701 0.278 8.46 4 19.9 20.2
27 1 5 0 25.45 50.9 0.279 8.38 4 36.7 68.3
28 2 3 1 25.512 51.024 0.28 8.34 8 3.7 1.3
29 0 2 3 25.698 51.396 0.281 8.2 4 12.4 7.6
30 2 1 2 25.812 51.624 0.283 8.12 8 13.1 16.7
31 1 0 3 25.889 51.779 0.283 8.06 4 3.2 0.5
32 1 1 3 26.344 52.689 0.288 7.75 8 17.4 28.3
33 1 4 2 26.606 53.213 0.291 7.58 8 7.2 4.8
34 1 5 1 26.763 53.525 0.292 7.48 8 20.6 38.4
35 2 2 2 27.164 54.328 0.296 7.23 8 85.3 635.2
36 2 4 0 27.369 54.738 0.298 7.1 4 66.1 187.5
37 1 2 3 27.678 55.356 0.302 6.92 8 20.4 34.7
38 0 6 0 28.384 56.769 0.309 6.54 2 11.2 2.5
39 2 4 1 28.62 57.241 0.311 6.42 8 39.4 120.5
40 2 3 2 29.321 58.643 0.318 6.08 8 22.2 36.2
41 0 6 1 29.608 59.215 0.321 5.95 4 54.5 106.6
42 1 3 3 29.811 59.622 0.323 5.86 8 50.8 182.3
43 1 6 0 30.245 60.49 0.327 5.67 4 13.5 6.2
44 3 1 0 30.383 60.766 0.328 5.61 4 25.9 22.7
45 1 5 2 30.466 60.932 0.329 5.58 8 20.2 27.5
46 0 4 3 30.877 61.753 0.333 5.41 4 47.7 74.4
47 3 0 1 31.154 62.307 0.336 5.31 4 22.1 15.7
48 2 5 0 31.167 62.334 0.336 5.3 4 2.7 0.2
49 1 6 1 31.424 62.847 0.338 5.21 8 1.7 0.2
50 3 1 1 31.558 63.117 0.34 5.16 8 19.8 24.4
51 3 2 0 31.605 63.211 0.34 5.14 4 27.9 24.1
52 2 1 3 31.955 63.91 0.344 5.02 8 26.4 42.3
53 2 4 2 32.187 64.374 0.346 4.94 8 25.7 39.5
54 2 5 1 32.326 64.652 0.347 4.9 8 31.8 59.9
55 0 0 4 32.56 65.121 0.349 4.82 2 138.7 279.8
56 1 4 3 32.652 65.303 0.35 4.79 8 6.3 2.3
57 3 2 1 32.756 65.512 0.351 4.76 8 14.7 12.4
58 0 6 2 33.111 66.222 0.355 4.65 4 121.2 412.2
59 2 2 3 33.145 66.289 0.355 4.64 8 17.5 17.2
60 3 3 0 33.587 67.174 0.359 4.51 4 34.7 32.9
61 0 2 4 34.127 68.254 0.364 4.36 4 18.2 8.7
62 1 1 4 34.674 69.347 0.369 4.22 8 1.9 0.2
63 3 3 1 34.703 69.407 0.37 4.22 8 40.8 84.7
64 1 6 2 34.825 69.65 0.371 4.19 8 9.9 5.0
65 3 1 2 34.953 69.906 0.372 4.16 8 39.7 79.2
66 2 3 3 35.081 70.163 0.373 4.13 8 0.8 0.0
67 1 7 0 35.385 70.77 0.376 4.05 4 63.6 98.8
68 2 6 0 35.48 70.961 0.377 4.03 4 12.5 3.8
69 2 5 2 35.684 71.368 0.379 3.99 8 8.9 3.8
70 1 2 4 35.818 71.637 0.38 3.96 8 10.5 5.3
71 3 2 2 36.094 72.188 0.382 3.9 8 67.4 213.5
72 1 5 3 36.126 72.252 0.383 3.89 8 15.2 10.9
73 3 4 0 36.27 72.539 0.384 3.86 4 58.2 79.0
74 1 7 1 36.477 72.953 0.386 3.82 8 10.2 4.8
75 2 6 1 36.571 73.142 0.387 3.8 8 14.8 10.0
76 3 4 1 37.351 74.701 0.394 3.66 8 31.9 44.8
77 1 3 4 37.694 75.389 0.397 3.6 8 43.9 83.8
78 2 4 3 37.718 75.436 0.397 3.59 8 20.6 18.4
79 3 3 2 37.965 75.929 0.399 3.55 8 1.3 0.1
80 0 6 3 38.582 77.163 0.405 3.45 4 45.2 42.5
81 0 4 4 38.65 77.301 0.405 3.44 4 7.7 1.2
82 2 0 4 39.264 78.527 0.411 3.35 4 26.9 14.6
83 0 8 0 39.334 78.669 0.411 3.34 2 10.5 1.1
84 3 5 0 39.609 79.219 0.414 3.31 4 21.0 8.8
85 2 1 4 39.63 79.26 0.414 3.3 8 20.4 16.7
86 1 7 2 39.683 79.366 0.414 3.3 8 12.9 6.6
87 2 6 2 39.775 79.549 0.415 3.28 8 17.1 11.5
88 3 0 3 39.958 79.917 0.417 3.26 4 34.6 23.5
89 1 6 3 40.201 80.403 0.419 3.23 8 17.4 11.9
90 1 4 4 40.269 80.539 0.42 3.22 8 27.5 29.3
91 2 7 0 40.31 80.619 0.42 3.22 4 20.7 8.3
92 3 1 3 40.323 80.646 0.42 3.22 8 12.5 6.1
93 0 8 1 40.389 80.777 0.421 3.21 4 16.5 5.3
94 3 4 2 40.535 81.07 0.422 3.19 8 17.8 12.2
95 3 5 1 40.662 81.324 0.423 3.18 8 8.5 2.8
96 2 2 4 40.725 81.449 0.423 3.17 8 3.9 0.6
97 1 8 0 40.946 81.893 0.425 3.14 4 14.9 4.2
98 2 5 3 41.02 82.041 0.426 3.14 8 29.8 33.7
99 2 7 1 41.358 82.716 0.429 3.1 8 13.8 7.2
100 3 2 3 41.414 82.827 0.429 3.09 8 6.7 1.7
101 4 0 0 41.762 83.525 0.432 3.06 2 78.2 56.4
102 1 8 1 41.991 83.983 0.434 3.04 8 11.1 4.5
103 4 1 0 42.124 84.248 0.435 3.03 4 11.3 2.3
104 2 3 4 42.536 85.072 0.439 2.99 8 19.4 13.6
105 4 1 1 43.165 86.33 0.444 2.94 8 9.9 3.5
106 4 2 0 43.207 86.414 0.444 2.94 4 0.1 0.0
107 3 3 3 43.22 86.44 0.445 2.94 8 35.1 43.6
108 0 8 2 43.519 87.039 0.447 2.92 4 17.3 5.2
109 1 5 4 43.527 87.055 0.447 2.92 8 29.8 31.3
110 3 6 0 43.597 87.194 0.448 2.91 4 2.0 0.1
111 0 2 5 43.721 87.442 0.449 2.9 4 35.4 21.9
112 3 5 2 43.79 87.579 0.449 2.9 8 33.7 39.8
113 1 0 5 43.871 87.742 0.45 2.89 4 26.5 12.2
114 1 1 5 44.231 88.461 0.453 2.87 8 8.4 2.5
115 4 2 1 44.245 88.49 0.453 2.87 8 8.1 2.3
116 2 7 2 44.479 88.959 0.455 2.86 8 28.2 27.4
117 3 6 1 44.635 89.27 0.456 2.85 8 29.1 29.1
118 1 7 3 44.9 89.799 0.458 2.83 8 11.2 4.3
119 2 6 3 44.99 89.979 0.459 2.83 8 14.3 6.9
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 9.118 18.235 4.861 152.5 17.3 17.6 5.6
2 0 2 1 11.998 23.996 3.70546 521.7 59.2 59.9 5.6
3 1 0 1 12.361 24.723 3.59815 167.8 19.1 19.3 5.6
4 1 1 1 13.195 26.39 3.37446 148.3 16.8 17.0 5.6
5 1 2 0 13.289 26.578 3.35107 114.2 13.0 13.1 5.6
6 1 2 1 15.447 30.894 2.89206 54.0 6.1 6.2 5.6
7 0 0 2 15.61 31.221 2.8625 147.9 16.8 16.9 5.6
8 1 3 0 16.871 33.741 2.65419 512.9 58.2 58.5 5.7
9 1 3 1 18.656 37.312 2.40799 721.9 82.0 82.0 5.7
10 1 1 2 19.039 38.078 2.36128 880.7 100.0 100.0 5.7
11 2 1 0 20.018 40.036 2.25019 83.4 9.5 9.4 5.7
12 0 4 1 20.139 40.278 2.23723 106.7 12.1 12.1 5.7
13 1 2 2 20.726 41.452 2.17653 406.8 46.2 46.0 5.7
14 1 4 0 20.978 41.955 2.15161 280.8 31.9 31.8 5.7
15 2 1 1 21.581 43.161 2.09423 181.6 20.6 20.5 5.7
16 1 3 2 23.314 46.628 1.94628 37.9 4.3 4.3 5.7
17 2 3 0 24.151 48.303 1.88265 33.3 3.8 3.7 5.7
18 0 4 2 24.567 49.134 1.85273 30.1 3.4 3.4 5.7
19 2 0 2 25.35 50.701 1.79908 20.2 2.3 2.3 5.8
20 1 5 0 25.45 50.9 1.7925 68.3 7.8 7.6 5.8
21 2 1 2 25.812 51.624 1.76904 16.7 1.9 1.9 5.8
22 1 1 3 26.344 52.689 1.73578 28.3 3.2 3.2 5.8
23 1 5 1 26.763 53.525 1.71061 38.4 4.4 4.3 5.8
24 2 2 2 27.164 54.328 1.68723 635.2 72.1 70.8 5.8
25 2 4 0 27.369 54.738 1.67554 187.5 21.3 20.9 5.8
26 1 2 3 27.678 55.356 1.6583 34.7 3.9 3.9 5.8
27 2 4 1 28.62 57.241 1.60808 120.5 13.7 13.4 5.8
28 2 3 2 29.321 58.643 1.57294 36.2 4.1 4.0 5.8
29 0 6 1 29.608 59.215 1.55909 106.6 12.1 11.8 5.8
30 1 3 3 29.811 59.622 1.54942 182.3 20.7 20.2 5.8
31 3 1 0 30.383 60.766 1.52296 22.7 2.6 2.5 5.8
32 1 5 2 30.466 60.932 1.51921 27.5 3.1 3.0 5.8
33 0 4 3 30.877 61.753 1.50096 74.4 8.4 8.2 5.8
34 3 0 1 31.154 62.307 1.48894 15.9 1.8 1.8 5.8
35 3 1 1 31.558 63.117 1.47178 24.4 2.8 2.7 5.9
36 3 2 0 31.605 63.211 1.46982 24.1 2.7 2.7 5.9
37 2 1 3 31.955 63.91 1.45542 42.3 4.8 4.7 5.9
38 2 4 2 32.187 64.374 1.44603 39.5 4.5 4.3 5.9
39 2 5 1 32.326 64.652 1.44048 59.9 6.8 6.6 5.9
40 0 0 4 32.56 65.121 1.43125 279.8 31.8 30.7 5.9
41 3 2 1 32.756 65.512 1.42365 12.4 1.4 1.4 5.9
42 0 6 2 33.111 66.222 1.4101 412.2 46.8 45.1 5.9
43 2 2 3 33.145 66.289 1.40883 17.2 2.0 1.9 5.9
44 3 3 0 33.587 67.174 1.39241 32.9 3.7 3.6 5.9
45 3 3 1 34.703 69.407 1.35297 84.7 9.6 9.2 5.9
46 3 1 2 34.953 69.906 1.34451 79.2 9.0 8.6 5.9
47 1 7 0 35.385 70.77 1.3302 98.8 11.2 10.7 5.9
48 3 2 2 36.094 72.188 1.30752 213.5 24.2 23.1 5.9
49 1 5 3 36.126 72.252 1.30652 10.9 1.2 1.2 5.9
50 3 4 0 36.27 72.539 1.30206 79.0 9.0 8.6 5.9
51 2 6 1 36.571 73.142 1.29282 10.0 1.1 1.1 6.0
52 3 4 1 37.351 74.701 1.26964 44.8 5.1 4.8 6.0
53 1 3 4 37.694 75.389 1.25976 102.1 11.6 11.0 6.0
54 0 6 3 38.582 77.163 1.23515 42.5 4.8 4.6 6.0
55 2 0 4 39.264 78.527 1.21709 14.6 1.7 1.6 6.0
56 2 1 4 39.63 79.26 1.20766 25.5 2.9 2.7 6.0
57 2 6 2 39.775 79.549 1.204 11.5 1.3 1.2 6.0
58 3 0 3 39.958 79.917 1.19938 23.5 2.7 2.5 6.0
59 1 6 3 40.201 80.403 1.19335 11.9 1.3 1.3 6.0
60 1 4 4 40.269 80.539 1.19168 29.3 3.3 3.1 6.1
61 2 7 0 40.31 80.619 1.1907 14.4 1.6 1.5 6.1
62 3 4 2 40.535 81.07 1.18521 12.2 1.4 1.3 6.1
63 2 5 3 41.02 82.041 1.17362 33.7 3.8 3.6 6.1
64 4 0 0 41.762 83.525 1.1565 56.4 6.4 6.0 6.1
65 2 3 4 42.536 85.072 1.13938 13.6 1.5 1.4 6.1
66 3 3 3 43.22 86.44 1.12482 43.6 5.0 4.6 6.1
67 1 5 4 43.527 87.055 1.11845 36.5 4.1 3.8 6.1
68 0 2 5 43.721 87.442 1.1145 21.9 2.5 2.3 6.2
69 3 5 2 43.79 87.579 1.1131 39.8 4.5 4.2 6.2
70 1 0 5 43.871 87.742 1.11146 12.2 1.4 1.3 6.2
71 2 7 2 44.479 88.959 1.09938 27.4 3.1 2.9 6.2
72 3 6 1 44.635 89.27 1.09635 29.1 3.3 3.0 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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