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
20, t-olivine, at 19.0 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 = 4.574 alpha = 90.0
b = 9.505 beta = 90.0
c = 5.619 gamma = 90.0
Unit cell volume (cub. angs.) = 244.29
Molar volume ( cub.cm/mol.) = 36.79
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4274 0.0951 0.25 0.0 Si = 1.00
2 0.0 0.0 0.0 0.0 Mg = 1.00
3 0.9889 0.2739 0.25 0.0 Mg = 1.00
4 0.7736 0.091 0.25 0.0 O = 1.00
5 0.226 0.44 0.25 0.0 O = 1.00
6 0.266 0.167 0.0245 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4274 0.0951 0.25
2 2 0.0 0.0 0.0
3 3 0.9889 0.2739 0.25
4 4 0.7736 0.091 0.25
5 5 0.226 0.44 0.25
6 6 0.266 0.167 0.0245
7 1 0.5726 0.9049 0.75
8 3 0.0111 0.7261 0.75
9 4 0.2264 0.909 0.75
10 5 0.774 0.56 0.75
11 6 0.734 0.833 0.9755
12 2 0.0 0.0 0.5
13 6 0.734 0.833 0.5245
14 6 0.266 0.167 0.4755
15 1 0.0726 0.5951 0.25
16 2 0.5 0.5 0.0
17 3 0.5111 0.7739 0.25
18 4 0.7264 0.591 0.25
19 5 0.274 0.94 0.25
20 6 0.234 0.667 0.0245
21 1 0.9274 0.4049 0.75
22 3 0.4889 0.2261 0.75
23 4 0.2736 0.409 0.75
24 5 0.726 0.06 0.75
25 6 0.766 0.333 0.9755
26 2 0.5 0.5 0.5
27 6 0.766 0.333 0.5245
28 6 0.234 0.667 0.4755
X-ray density (g/cm cub.) = 3.82
MU (1/cm) = 117.266 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
1.584 4
1.6179 6
1.6179 6
1.6327 5
2 Mg 2.52 6
1.9478 4
2.0047 6
1.9478 4
2.0047 6
1.967 5
1.967 5
3 Mg 2.52 6
1.998 4
1.9154 5
2.0602 6
2.0602 6
1.9324 6
1.9324 6
4 O 3.264 12
2.6833 6
2.7419 6
2.9027 6
2.9027 6
2.6833 6
2.7419 6
2.7016 5
2.6985 5
2.8333 5
2.8333 5
2.7697 6
2.7697 6
5 O 3.264 12
2.8935 6
2.8935 6
2.7016 4
2.6985 4
2.5024 6
2.8333 4
2.8333 4
3.0845 6
2.8001 6
3.0845 6
2.8001 6
2.5024 6
6 O 3.264 12
2.7419 4
2.6833 4
2.8935 5
2.9027 4
2.5342 6
3.0848 6
2.5024 5
2.7697 4
2.8001 5
3.0845 5
2.7921 6
2.7921 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 9.328 18.655 0.105 73.21 2 23.8 138.8
2 1 1 0 10.771 21.543 0.121 54.36 4 3.5 4.4
3 0 2 1 12.256 24.512 0.138 41.51 4 43.7 531.0
4 1 0 1 12.541 25.083 0.141 39.55 4 25.2 168.7
5 1 1 1 13.402 26.803 0.15 34.38 8 18.7 160.6
6 1 2 0 13.517 27.033 0.152 33.76 4 22.5 114.5
7 1 2 1 15.722 31.443 0.176 24.45 8 13.0 55.6
8 0 0 2 15.913 31.825 0.178 23.82 2 43.8 153.0
9 1 3 0 17.202 34.405 0.192 20.12 4 62.4 524.5
10 0 2 2 18.572 37.144 0.207 17.01 4 7.8 6.9
11 0 4 0 18.915 37.829 0.21 16.34 2 0.8 0.0
12 1 3 1 19.025 38.049 0.212 16.13 8 59.3 760.6
13 1 1 2 19.379 38.757 0.215 15.48 8 66.9 930.2
14 2 0 0 19.683 39.365 0.219 14.96 2 9.4 4.5
15 2 1 0 20.269 40.537 0.225 14.01 4 29.9 84.2
16 0 4 1 20.607 41.214 0.228 13.51 4 34.5 107.5
17 1 2 2 21.117 42.234 0.234 12.79 8 49.7 423.5
18 1 4 0 21.426 42.851 0.237 12.38 4 60.2 301.1
19 2 1 1 21.873 43.747 0.242 11.82 8 34.5 188.4
20 2 2 0 21.949 43.897 0.243 11.72 4 8.0 5.0
21 1 4 1 22.965 45.93 0.253 10.59 8 2.8 1.1
22 2 2 1 23.461 46.922 0.258 10.09 8 1.9 0.5
23 1 3 2 23.783 47.567 0.262 9.78 8 16.5 35.5
24 2 3 0 24.544 49.087 0.27 9.1 4 23.7 34.1
25 0 4 2 25.123 50.245 0.276 8.63 4 25.1 36.3
26 2 0 2 25.74 51.48 0.282 8.17 4 20.2 22.4
27 2 3 1 25.94 51.879 0.284 8.03 8 3.7 1.5
28 1 5 0 26.027 52.055 0.285 7.97 4 37.3 74.4
29 2 1 2 26.218 52.436 0.287 7.83 8 14.8 23.1
30 0 2 3 26.234 52.468 0.287 7.82 4 13.5 9.6
31 1 0 3 26.385 52.77 0.288 7.72 4 2.2 0.3
32 1 1 3 26.855 53.709 0.293 7.42 8 16.7 27.8
33 1 4 2 27.177 54.353 0.296 7.22 8 7.7 5.7
34 1 5 1 27.369 54.737 0.298 7.1 8 21.1 42.6
35 2 2 2 27.616 55.233 0.301 6.96 8 85.3 678.4
36 2 4 0 27.869 55.739 0.303 6.82 4 65.2 194.0
37 1 2 3 28.231 56.463 0.307 6.62 8 19.7 34.5
38 0 6 0 29.094 58.187 0.316 6.19 2 12.4 3.2
39 2 4 1 29.153 58.306 0.316 6.16 8 38.3 120.9
40 2 3 2 29.849 59.697 0.323 5.84 8 22.1 38.3
41 0 6 1 30.344 60.688 0.328 5.63 4 52.8 105.3
42 1 3 3 30.435 60.869 0.329 5.59 8 50.5 191.1
43 3 1 0 30.775 61.55 0.332 5.45 4 24.4 21.7
44 1 6 0 30.969 61.938 0.334 5.38 4 11.3 4.6
45 1 5 2 31.159 62.317 0.336 5.31 8 19.5 26.9
46 3 0 1 31.566 63.132 0.34 5.16 4 21.4 15.9
47 0 4 3 31.577 63.155 0.34 5.15 4 45.9 72.8
48 2 5 0 31.796 63.593 0.342 5.08 4 1.1 0.0
49 3 1 1 31.986 63.973 0.344 5.01 8 19.2 24.8
50 3 2 0 32.044 64.089 0.344 4.99 4 27.9 26.0
51 1 6 1 32.176 64.352 0.346 4.95 8 2.6 0.4
52 2 1 3 32.528 65.056 0.349 4.83 8 26.4 45.2
53 2 4 2 32.815 65.63 0.352 4.74 8 24.3 37.4
54 2 5 1 32.987 65.973 0.353 4.69 8 32.2 65.2
55 3 2 1 33.23 66.459 0.356 4.62 8 15.0 13.9
56 0 0 4 33.253 66.506 0.356 4.61 2 137.5 292.1
57 1 4 3 33.371 66.743 0.357 4.57 8 4.2 1.1
58 2 2 3 33.761 67.522 0.361 4.46 8 17.2 17.7
59 0 6 2 33.932 67.864 0.362 4.42 4 120.4 429.5
60 3 3 0 34.102 68.204 0.364 4.37 4 35.6 37.1
61 0 2 4 34.875 69.751 0.371 4.17 4 16.8 7.9
62 3 3 1 35.253 70.505 0.375 4.09 8 40.4 89.4
63 1 1 4 35.402 70.804 0.376 4.05 8 1.4 0.1
64 3 1 2 35.485 70.971 0.377 4.03 8 38.7 81.1
65 1 6 2 35.666 71.332 0.378 3.99 8 10.9 6.4
66 2 3 3 35.77 71.54 0.379 3.97 8 0.3 0.0
67 2 6 0 36.263 72.526 0.384 3.86 4 12.3 3.9
68 1 7 0 36.281 72.562 0.384 3.86 4 62.0 99.6
69 2 5 2 36.439 72.878 0.386 3.83 8 8.0 3.3
70 1 2 4 36.589 73.179 0.387 3.8 8 10.8 5.9
71 3 2 2 36.671 73.343 0.388 3.78 8 67.4 230.3
72 3 4 0 36.889 73.778 0.39 3.74 4 58.0 84.4
73 1 5 3 36.97 73.94 0.39 3.73 8 16.1 13.0
74 2 6 1 37.385 74.771 0.394 3.65 8 15.4 11.6
75 1 7 1 37.403 74.806 0.394 3.65 8 9.7 4.6
76 3 4 1 38.004 76.008 0.4 3.54 8 31.9 48.5
77 2 4 3 38.507 77.015 0.404 3.46 8 20.2 18.9
78 1 3 4 38.536 77.073 0.404 3.46 8 43.0 85.9
79 3 3 2 38.617 77.234 0.405 3.45 8 3.3 0.5
80 0 6 3 39.556 79.112 0.413 3.31 4 44.6 44.2
81 0 4 4 39.568 79.135 0.413 3.31 4 7.4 1.2
82 2 0 4 40.055 80.109 0.418 3.25 4 25.9 14.6
83 3 5 0 40.363 80.726 0.42 3.21 4 20.6 9.2
84 0 8 0 40.415 80.829 0.421 3.2 2 10.3 1.1
85 2 1 4 40.436 80.872 0.421 3.2 8 20.1 17.4
86 3 0 3 40.65 81.3 0.423 3.18 4 33.2 23.4
87 2 6 2 40.689 81.377 0.423 3.17 8 16.4 11.4
88 1 7 2 40.706 81.411 0.423 3.17 8 11.4 5.5
89 3 1 3 41.03 82.061 0.426 3.13 8 13.0 7.2
90 1 6 3 41.203 82.405 0.428 3.12 8 16.9 11.9
91 1 4 4 41.214 82.428 0.428 3.12 8 28.0 32.7
92 2 7 0 41.279 82.558 0.428 3.11 4 21.5 9.6
93 3 4 2 41.293 82.587 0.428 3.11 8 16.4 11.1
94 3 5 1 41.451 82.902 0.43 3.09 8 9.4 3.6
95 0 8 1 41.502 83.005 0.43 3.09 4 15.9 5.2
96 2 2 4 41.576 83.152 0.431 3.08 8 4.5 0.8
97 2 5 3 41.943 83.887 0.434 3.04 8 29.8 36.1
98 1 8 0 42.054 84.108 0.435 3.03 4 14.5 4.3
99 3 2 3 42.167 84.334 0.436 3.02 8 7.1 2.0
100 4 0 0 42.347 84.694 0.437 3.01 2 78.0 61.3
101 2 7 1 42.363 84.725 0.437 3.01 8 13.2 7.0
102 4 1 0 42.724 85.449 0.44 2.98 4 13.3 3.5
103 1 8 1 43.135 86.269 0.444 2.94 8 10.7 4.5
104 2 3 4 43.465 86.93 0.447 2.92 8 19.0 14.1
105 4 1 1 43.803 87.606 0.449 2.9 8 10.1 3.9
106 4 2 0 43.855 87.711 0.45 2.89 4 0.5 0.0
107 3 3 3 44.053 88.106 0.451 2.88 8 34.5 46.0
108 3 6 0 44.522 89.045 0.455 2.85 4 3.6 0.2
109 1 5 4 44.612 89.223 0.456 2.85 8 30.0 34.3
110 3 5 2 44.69 89.38 0.457 2.84 8 32.6 40.5
111 0 8 2 44.741 89.482 0.457 2.84 4 14.2 3.9
112 0 2 5 44.775 89.55 0.457 2.84 4 34.1 22.1
113 1 0 5 44.895 89.79 0.458 2.83 4 25.1 12.0
114 4 2 1 44.932 89.865 0.458 2.83 8 8.3 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 9.328 18.655 4.7525 138.8 14.9 15.2 5.6
2 0 2 1 12.256 24.512 3.62864 531.0 57.1 57.8 5.6
3 1 0 1 12.541 25.083 3.5473 168.7 18.1 18.4 5.6
4 1 1 1 13.402 26.803 3.3234 160.6 17.3 17.5 5.6
5 1 2 0 13.517 27.033 3.2956 114.5 12.3 12.4 5.6
6 1 2 1 15.722 31.443 2.84273 55.6 6.0 6.0 5.6
7 0 0 2 15.913 31.825 2.8095 153.0 16.5 16.6 5.6
8 1 3 0 17.202 34.405 2.60452 524.5 56.4 56.6 5.7
9 1 3 1 19.025 38.049 2.36301 760.6 81.8 81.8 5.7
10 1 1 2 19.379 38.757 2.32146 930.2 100.0 100.0 5.7
11 2 1 0 20.269 40.537 2.22354 84.2 9.1 9.0 5.7
12 0 4 1 20.607 41.214 2.18859 107.5 11.6 11.5 5.7
13 1 2 2 21.117 42.234 2.13803 423.5 45.5 45.4 5.7
14 1 4 0 21.426 42.851 2.10867 301.1 32.4 32.2 5.7
15 2 1 1 21.873 43.747 2.06754 188.4 20.3 20.2 5.7
16 1 3 2 23.783 47.567 1.91003 35.5 3.8 3.8 5.7
17 2 3 0 24.544 49.087 1.85437 34.1 3.7 3.6 5.7
18 0 4 2 25.123 50.245 1.81432 36.3 3.9 3.9 5.8
19 2 0 2 25.74 51.48 1.77365 22.4 2.4 2.4 5.8
20 1 5 0 26.027 52.055 1.75543 74.4 8.0 7.9 5.8
21 2 1 2 26.218 52.436 1.74355 32.7 3.5 3.5 5.8
22 1 1 3 26.855 53.709 1.70519 27.8 3.0 2.9 5.8
23 1 5 1 27.369 54.737 1.67556 42.6 4.6 4.5 5.8
24 2 2 2 27.616 55.233 1.6617 678.4 72.9 71.6 5.8
25 2 4 0 27.869 55.739 1.6478 194.0 20.9 20.4 5.8
26 1 2 3 28.231 56.463 1.62839 34.5 3.7 3.6 5.8
27 2 4 1 29.153 58.306 1.58121 120.9 13.0 12.7 5.8
28 2 3 2 29.849 59.697 1.54765 38.3 4.1 4.0 5.8
29 0 6 1 30.344 60.688 1.52473 105.3 11.3 11.0 5.8
30 1 3 3 30.435 60.869 1.52063 191.1 20.5 20.0 5.8
31 3 1 0 30.775 61.55 1.50542 21.7 2.3 2.3 5.8
32 1 5 2 31.159 62.317 1.48872 26.9 2.9 2.8 5.8
33 0 4 3 31.577 63.155 1.47098 88.7 9.5 9.2 5.9
34 3 1 1 31.986 63.973 1.45414 24.8 2.7 2.6 5.9
35 3 2 0 32.044 64.089 1.45179 26.0 2.8 2.7 5.9
36 2 1 3 32.528 65.056 1.43251 45.2 4.9 4.7 5.9
37 2 4 2 32.815 65.63 1.42137 37.4 4.0 3.9 5.9
38 2 5 1 32.987 65.973 1.41481 65.2 7.0 6.8 5.9
39 0 0 4 33.253 66.506 1.40475 306.0 32.9 31.7 5.9
40 2 2 3 33.761 67.522 1.38606 17.7 1.9 1.8 5.9
41 0 6 2 33.932 67.864 1.37992 429.5 46.2 44.4 5.9
42 3 3 0 34.102 68.204 1.37387 37.1 4.0 3.8 5.9
43 3 3 1 35.253 70.505 1.33456 89.4 9.6 9.2 5.9
44 3 1 2 35.485 70.971 1.32693 81.1 8.7 8.3 5.9
45 1 7 0 36.281 72.562 1.30171 103.5 11.1 10.6 6.0
46 3 2 2 36.671 73.343 1.28976 230.3 24.8 23.6 6.0
47 3 4 0 36.889 73.778 1.28323 84.4 9.1 8.6 6.0
48 1 5 3 36.97 73.94 1.28082 13.0 1.4 1.3 6.0
49 2 6 1 37.385 74.771 1.26864 16.2 1.7 1.7 6.0
50 3 4 1 38.004 76.008 1.25103 48.5 5.2 4.9 6.0
51 1 3 4 38.536 77.073 1.23638 104.8 11.3 10.7 6.0
52 0 6 3 39.556 79.112 1.20955 45.4 4.9 4.6 6.0
53 2 0 4 40.055 80.109 1.19698 14.6 1.6 1.5 6.0
54 2 1 4 40.436 80.872 1.1876 18.5 2.0 1.9 6.1
55 3 0 3 40.65 81.3 1.18243 23.4 2.5 2.4 6.1
56 2 6 2 40.689 81.377 1.18151 16.9 1.8 1.7 6.1
57 1 4 4 41.214 82.428 1.16909 44.6 4.8 4.5 6.1
58 3 4 2 41.293 82.587 1.16724 20.8 2.2 2.1 6.1
59 2 5 3 41.943 83.887 1.15243 36.1 3.9 3.6 6.1
60 4 0 0 42.347 84.694 1.1435 68.3 7.3 6.8 6.1
61 2 3 4 43.465 86.93 1.11974 14.1 1.5 1.4 6.1
62 3 3 3 44.053 88.106 1.1078 46.0 4.9 4.6 6.2
63 1 5 4 44.612 89.223 1.0968 34.3 3.7 3.4 6.2
64 3 5 2 44.69 89.38 1.09528 40.5 4.4 4.0 6.2
65 0 2 5 44.775 89.55 1.09364 22.1 2.4 2.2 6.2
66 1 0 5 44.895 89.79 1.09134 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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