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
9, t-olivine, at 149 kbar, f-olivine, s-forsterite
Mg(2)SiO(4)
Orthorhombic P bnm Z = 4
R =0.091 NR =50
27 .9 .1991
Ref.Str.:
Kudoh Y., Takeuchi Y. (1985)
* Z. Kristallogr., 171, 291-302
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.651 alpha = 90.0
b = 9.77 beta = 90.0
c = 5.744 gamma = 90.0
Unit cell volume (cub. angs.) = 261.01
Molar volume ( cub.cm/mol.) = 39.3
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Mg = 1.00
2 0.9915 0.2768 0.25 0.2 Mg = 1.00
3 0.4288 0.0958 0.25 0.0 Si = 1.00
4 0.7574 0.0834 0.25 0.0 O = 1.00
5 0.2056 0.4499 0.25 0.3 O = 1.00
6 0.2737 0.1708 0.0413 0.6 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.9915 0.2768 0.25
3 3 0.4288 0.0958 0.25
4 4 0.7574 0.0834 0.25
5 5 0.2056 0.4499 0.25
6 6 0.2737 0.1708 0.0413
7 2 0.0085 0.7232 0.75
8 3 0.5712 0.9042 0.75
9 4 0.2426 0.9166 0.75
10 5 0.7944 0.5501 0.75
11 6 0.7263 0.8292 0.9587
12 1 0.0 0.0 0.5
13 6 0.7263 0.8292 0.5413
14 6 0.2737 0.1708 0.4587
15 1 0.5 0.5 0.0
16 2 0.5085 0.7768 0.25
17 3 0.0712 0.5958 0.25
18 4 0.7426 0.5834 0.25
19 5 0.2944 0.9499 0.25
20 6 0.2263 0.6708 0.0413
21 2 0.4915 0.2232 0.75
22 3 0.9288 0.4042 0.75
23 4 0.2574 0.4166 0.75
24 5 0.7056 0.0501 0.75
25 6 0.7737 0.3292 0.9587
26 1 0.5 0.5 0.5
27 6 0.7737 0.3292 0.5413
28 6 0.2263 0.6708 0.4587
X-ray density (g/cm cub.) = 3.58
MU (1/cm) = 109.755 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 Mg 2.52 6
1.9998 4
2.1122 6
1.9998 4
2.1122 6
2.0437 5
2.0437 5
2 Mg 2.52 6
2.1808 4
1.9626 5
2.0572 6
2.0572 6
2.0219 6
2.0219 6
3 Si 2.1 4
1.5331 4
1.5794 6
1.5794 6
1.5565 5
4 O 3.264 12
2.8165 6
2.6884 6
2.9981 6
2.9981 6
2.8165 6
2.6884 6
2.8176 5
2.5176 5
2.9004 5
2.9004 5
2.9279 6
2.9279 6
5 O 3.264 10
2.9955 6
2.9955 6
2.8176 4
2.5176 4
2.4707 6
2.9004 4
2.9004 4
2.868 6
2.868 6
2.4707 6
6 O 3.264 10
2.6884 4
2.8165 4
2.9955 5
2.9981 4
2.3975 6
2.4707 5
2.9279 4
2.868 5
2.8334 6
2.8334 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 9.072 18.145 0.102 77.51 2 26.6 161.4
2 1 1 0 10.569 21.139 0.119 56.54 4 11.2 41.6
3 0 2 1 11.946 23.893 0.134 43.8 4 48.7 610.8
4 1 0 1 12.304 24.608 0.138 41.17 4 29.8 214.8
5 1 1 1 13.133 26.267 0.147 35.88 8 16.5 114.9
6 1 2 0 13.219 26.438 0.148 35.39 4 24.0 120.1
7 1 2 1 15.373 30.745 0.172 25.66 8 8.4 21.2
8 0 0 2 15.557 31.115 0.174 25.01 2 48.6 173.4
9 1 3 0 16.783 33.565 0.187 21.23 4 65.3 532.1
10 0 2 2 18.127 36.254 0.202 17.94 4 4.5 2.1
11 0 4 0 18.383 36.766 0.205 17.4 2 11.3 6.5
12 1 3 1 18.564 37.128 0.207 17.02 8 58.9 693.7
13 1 1 2 18.961 37.922 0.211 16.25 8 72.0 987.7
14 2 0 0 19.344 38.687 0.215 15.55 2 13.3 8.0
15 2 1 0 19.906 39.813 0.221 14.59 4 28.7 70.6
16 0 4 1 20.041 40.082 0.222 14.37 4 35.7 107.3
17 1 2 2 20.638 41.275 0.229 13.46 8 42.7 288.6
18 1 4 0 20.867 41.735 0.231 13.13 4 62.7 302.9
19 2 1 1 21.466 42.931 0.238 12.33 8 36.4 191.5
20 2 2 0 21.521 43.043 0.238 12.25 4 7.4 4.0
21 1 4 1 22.372 44.743 0.247 11.23 8 1.6 0.3
22 2 2 1 22.991 45.983 0.254 10.56 8 4.2 2.2
23 1 3 2 23.209 46.418 0.256 10.34 8 17.3 36.2
24 2 3 0 24.017 48.034 0.264 9.56 4 17.2 16.7
25 0 4 2 24.456 48.912 0.269 9.18 4 25.0 33.7
26 2 0 2 25.227 50.453 0.277 8.55 4 17.0 14.6
27 1 5 0 25.314 50.629 0.278 8.49 4 36.0 64.5
28 2 3 1 25.375 50.749 0.278 8.44 8 1.9 0.4
29 0 2 3 25.601 51.202 0.28 8.27 4 7.6 2.8
30 2 1 2 25.686 51.371 0.281 8.21 8 9.1 8.1
31 1 0 3 25.789 51.578 0.282 8.13 4 10.8 5.6
32 1 1 3 26.241 52.482 0.287 7.82 8 17.4 27.8
33 1 4 2 26.48 52.96 0.289 7.66 8 4.4 1.8
34 1 5 1 26.623 53.246 0.291 7.56 8 22.1 43.5
35 2 2 2 27.029 54.057 0.295 7.31 8 85.5 628.0
36 2 4 0 27.216 54.433 0.297 7.19 4 54.7 126.6
37 1 2 3 27.565 55.13 0.3 6.99 8 22.9 43.0
38 0 6 0 28.232 56.465 0.307 6.62 2 6.5 0.8
39 2 4 1 28.464 56.928 0.309 6.5 8 37.9 109.7
40 2 3 2 29.172 58.344 0.316 6.15 8 18.0 23.4
41 0 6 1 29.452 58.903 0.319 6.02 4 52.8 98.4
42 1 3 3 29.683 59.366 0.321 5.91 8 50.3 175.9
43 1 6 0 30.08 60.159 0.325 5.74 4 14.2 6.8
44 3 1 0 30.203 60.406 0.327 5.69 4 32.8 35.9
45 1 5 2 30.314 60.628 0.328 5.64 8 19.4 25.0
46 0 4 3 30.742 61.485 0.332 5.47 4 56.6 102.9
47 3 0 1 30.973 61.945 0.334 5.38 4 25.8 21.0
48 2 5 0 30.99 61.98 0.334 5.37 4 8.1 2.1
49 1 6 1 31.254 62.508 0.337 5.27 8 5.7 2.0
50 3 1 1 31.375 62.749 0.338 5.23 8 21.4 28.2
51 3 2 0 31.417 62.835 0.338 5.21 4 28.3 24.5
52 2 1 3 31.806 63.612 0.342 5.07 8 25.7 39.5
53 2 4 2 32.018 64.037 0.344 5.0 8 27.2 43.5
54 2 5 1 32.145 64.291 0.345 4.96 8 26.9 42.2
55 0 0 4 32.439 64.879 0.348 4.86 2 128.8 236.8
56 1 4 3 32.503 65.005 0.349 4.84 8 7.3 3.0
57 3 2 1 32.564 65.128 0.349 4.82 8 18.2 18.7
58 0 6 2 32.942 65.884 0.353 4.7 4 111.2 341.1
59 2 2 3 32.987 65.974 0.353 4.69 8 18.9 19.7
60 3 3 0 33.386 66.772 0.357 4.57 4 36.9 36.5
61 0 2 4 33.994 67.988 0.363 4.4 4 23.9 14.7
62 3 3 1 34.498 68.996 0.368 4.27 8 39.5 78.2
63 1 1 4 34.534 69.069 0.368 4.26 8 4.2 0.9
64 1 6 2 34.642 69.285 0.369 4.23 8 19.9 19.6
65 3 1 2 34.757 69.514 0.37 4.2 8 34.1 57.3
66 2 3 3 34.91 69.819 0.371 4.17 8 4.7 1.1
67 1 7 0 35.184 70.368 0.374 4.1 4 64.4 100.0
68 2 6 0 35.274 70.548 0.375 4.08 4 10.6 2.7
69 2 5 2 35.49 70.979 0.377 4.03 8 3.8 0.7
70 1 2 4 35.67 71.34 0.379 3.99 8 4.6 1.0
71 3 2 2 35.889 71.779 0.381 3.94 8 60.8 170.9
72 1 5 3 35.951 71.902 0.381 3.93 8 15.2 10.6
73 3 4 0 36.049 72.099 0.382 3.91 4 55.7 71.2
74 1 7 1 36.271 72.542 0.384 3.86 8 16.0 11.6
75 2 6 1 36.36 72.719 0.385 3.84 8 21.1 20.1
76 3 4 1 37.126 74.252 0.392 3.7 8 31.5 43.0
77 2 4 3 37.525 75.051 0.395 3.62 8 13.1 7.3
78 1 3 4 37.53 75.061 0.395 3.62 8 43.8 81.8
79 3 3 2 37.746 75.491 0.397 3.59 8 1.3 0.1
80 0 6 3 38.388 76.776 0.403 3.48 4 47.6 46.4
81 0 4 4 38.48 76.96 0.404 3.47 4 15.3 4.7
82 2 0 4 39.082 78.164 0.409 3.38 4 35.6 25.1
83 0 8 0 39.104 78.208 0.409 3.37 2 3.9 0.1
84 3 5 0 39.363 78.727 0.412 3.34 4 20.8 8.5
85 2 1 4 39.446 78.891 0.412 3.33 8 17.0 11.3
86 1 7 2 39.462 78.924 0.413 3.32 8 12.3 5.9
87 2 6 2 39.548 79.096 0.413 3.31 8 21.7 18.3
88 3 0 3 39.74 79.48 0.415 3.29 4 42.3 34.5
89 1 6 3 39.993 79.986 0.417 3.26 8 16.7 10.6
90 2 7 0 40.065 80.13 0.418 3.25 4 20.4 7.9
91 1 4 4 40.084 80.168 0.418 3.24 8 22.1 18.7
92 3 1 3 40.102 80.203 0.418 3.24 8 10.4 4.1
93 0 8 1 40.153 80.306 0.419 3.24 4 18.4 6.4
94 3 4 2 40.295 80.589 0.42 3.22 8 18.7 13.2
95 3 5 1 40.41 80.821 0.421 3.2 8 3.9 0.6
96 2 2 4 40.531 81.061 0.422 3.19 8 1.1 0.0
97 1 8 0 40.701 81.402 0.423 3.17 4 5.3 0.5
98 2 5 3 40.8 81.601 0.424 3.16 8 27.8 28.6
99 2 7 1 41.108 82.216 0.427 3.13 8 12.2 5.5
100 3 2 3 41.183 82.365 0.427 3.12 8 6.3 1.5
101 4 0 0 41.488 82.976 0.43 3.09 2 72.9 48.2
102 1 8 1 41.74 83.481 0.432 3.06 8 5.1 0.9
103 4 1 0 41.847 83.693 0.433 3.05 4 12.7 2.9
104 2 3 4 42.326 84.651 0.437 3.01 8 15.8 8.8
105 4 1 1 42.881 85.763 0.442 2.96 8 10.0 3.5
106 4 2 0 42.92 85.839 0.442 2.96 4 0.7 0.0
107 3 3 3 42.973 85.946 0.442 2.96 8 32.9 37.7
108 0 8 2 43.266 86.532 0.445 2.93 4 18.0 5.6
109 1 5 4 43.312 86.624 0.445 2.93 8 30.4 31.9
110 3 6 0 43.316 86.633 0.445 2.93 4 5.6 0.5
111 3 5 2 43.521 87.041 0.447 2.92 8 36.4 45.5
112 0 2 5 43.535 87.07 0.447 2.91 4 37.7 24.3
113 1 0 5 43.682 87.365 0.448 2.9 4 28.1 13.5
114 4 2 1 43.952 87.903 0.451 2.89 8 2.9 0.3
115 1 1 5 44.039 88.077 0.451 2.88 8 6.2 1.3
116 2 7 2 44.211 88.422 0.453 2.87 8 29.3 28.9
117 3 6 1 44.348 88.695 0.454 2.86 8 35.0 41.2
118 1 7 3 44.648 89.296 0.456 2.85 8 17.4 10.1
119 4 3 0 44.702 89.404 0.457 2.84 4 28.3 13.4
120 2 6 3 44.733 89.466 0.457 2.84 8 16.3 8.8
121 2 4 4 44.823 89.645 0.458 2.84 8 33.2 36.7
122 1 8 2 44.839 89.677 0.458 2.84 8 21.3 15.1
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 9.072 18.145 4.885 161.4 16.3 16.6 5.6
2 1 1 0 10.569 21.139 4.19943 41.6 4.2 4.3 5.6
3 0 2 1 11.946 23.893 3.72124 610.8 61.8 62.6 5.6
4 1 0 1 12.304 24.608 3.61463 214.8 21.8 22.0 5.6
5 1 1 1 13.133 26.267 3.39005 114.9 11.6 11.8 5.6
6 1 2 0 13.219 26.438 3.36844 120.1 12.2 12.3 5.6
7 1 2 1 15.373 30.745 2.90567 21.2 2.1 2.2 5.6
8 0 0 2 15.557 31.115 2.872 173.4 17.6 17.7 5.6
9 1 3 0 16.783 33.565 2.6677 532.1 53.9 54.1 5.7
10 1 3 1 18.564 37.128 2.4195 693.7 70.2 70.3 5.7
11 1 1 2 18.961 37.922 2.37062 987.7 100.0 100.0 5.7
12 2 1 0 19.906 39.813 2.2623 70.6 7.1 7.1 5.7
13 0 4 1 20.041 40.082 2.24773 107.3 10.9 10.8 5.7
14 1 2 2 20.638 41.275 2.18546 288.6 29.2 29.1 5.7
15 1 4 0 20.867 41.735 2.16245 302.9 30.7 30.6 5.7
16 2 1 1 21.466 42.931 2.10492 191.5 19.4 19.3 5.7
17 1 3 2 23.209 46.418 1.95459 36.2 3.7 3.6 5.7
18 2 3 0 24.017 48.034 1.89253 16.7 1.7 1.7 5.7
19 0 4 2 24.456 48.912 1.86062 33.7 3.4 3.4 5.7
20 2 0 2 25.227 50.453 1.80731 14.6 1.5 1.5 5.8
21 1 5 0 25.314 50.629 1.80147 64.5 6.5 6.4 5.8
22 1 1 3 26.241 52.482 1.74214 27.8 2.8 2.8 5.8
23 1 5 1 26.623 53.246 1.71892 43.5 4.4 4.3 5.8
24 2 2 2 27.029 54.057 1.69503 628.0 63.6 62.4 5.8
25 2 4 0 27.216 54.433 1.68422 126.6 12.8 12.6 5.8
26 1 2 3 27.565 55.13 1.66455 43.0 4.4 4.3 5.8
27 2 4 1 28.464 56.928 1.61618 109.7 11.1 10.9 5.8
28 2 3 2 29.172 58.344 1.58028 23.4 2.4 2.3 5.8
29 0 6 1 29.452 58.903 1.5666 98.4 10.0 9.7 5.8
30 1 3 3 29.683 59.366 1.5555 175.9 17.8 17.4 5.8
31 3 1 0 30.203 60.406 1.53118 35.9 3.6 3.5 5.8
32 1 5 2 30.314 60.628 1.5261 25.0 2.5 2.5 5.8
33 0 4 3 30.742 61.485 1.50687 102.9 10.4 10.1 5.8
34 3 0 1 30.973 61.945 1.49677 23.1 2.3 2.3 5.8
35 3 1 1 31.375 62.749 1.47951 28.2 2.9 2.8 5.9
36 3 2 0 31.417 62.835 1.4777 24.5 2.5 2.4 5.9
37 2 1 3 31.806 63.612 1.4615 39.5 4.0 3.9 5.9
38 2 4 2 32.018 64.037 1.45283 43.5 4.4 4.3 5.9
39 2 5 1 32.145 64.291 1.44771 42.2 4.3 4.1 5.9
40 0 0 4 32.439 64.879 1.436 236.8 24.0 23.2 5.9
41 3 2 1 32.564 65.128 1.4311 18.7 1.9 1.8 5.9
42 0 6 2 32.942 65.884 1.4165 341.1 34.5 33.3 5.9
43 2 2 3 32.987 65.974 1.41478 19.7 2.0 1.9 5.9
44 3 3 0 33.386 66.772 1.39981 36.5 3.7 3.6 5.9
45 0 2 4 33.994 67.988 1.37771 14.7 1.5 1.4 5.9
46 3 3 1 34.498 68.996 1.36001 78.2 7.9 7.6 5.9
47 1 6 2 34.642 69.285 1.35505 19.6 2.0 1.9 5.9
48 3 1 2 34.757 69.514 1.35115 57.3 5.8 5.6 5.9
49 1 7 0 35.184 70.368 1.33682 100.0 10.1 9.7 5.9
50 3 2 2 35.889 71.779 1.31398 170.9 17.3 16.5 5.9
51 1 5 3 35.951 71.902 1.31203 10.6 1.1 1.0 5.9
52 3 4 0 36.049 72.099 1.30892 71.2 7.2 6.9 5.9
53 1 7 1 36.271 72.542 1.30202 11.6 1.2 1.1 6.0
54 2 6 1 36.36 72.719 1.29928 20.1 2.0 1.9 6.0
55 3 4 1 37.126 74.252 1.27621 43.0 4.4 4.1 6.0
56 1 3 4 37.53 75.061 1.26445 89.1 9.0 8.6 6.0
57 0 6 3 38.388 76.776 1.24041 46.4 4.7 4.4 6.0
58 2 0 4 39.082 78.164 1.22183 25.3 2.6 2.4 6.0
59 2 1 4 39.446 78.891 1.21238 17.2 1.7 1.6 6.0
60 2 6 2 39.548 79.096 1.20975 18.3 1.9 1.7 6.0
61 3 0 3 39.74 79.48 1.20488 34.5 3.5 3.3 6.0
62 1 6 3 39.993 79.986 1.19852 10.6 1.1 1.0 6.0
63 1 4 4 40.084 80.168 1.19626 30.8 3.1 2.9 6.0
64 3 4 2 40.295 80.589 1.19106 13.2 1.3 1.2 6.1
65 2 5 3 40.8 81.601 1.17884 28.6 2.9 2.7 6.1
66 4 0 0 41.488 82.976 1.16275 48.2 4.9 4.5 6.1
67 3 3 3 42.973 85.946 1.13002 37.7 3.8 3.5 6.1
68 1 5 4 43.312 86.624 1.1229 32.4 3.3 3.0 6.1
69 3 5 2 43.521 87.041 1.11859 69.7 7.1 6.5 6.1
70 1 0 5 43.682 87.365 1.11528 13.5 1.4 1.3 6.2
71 2 7 2 44.211 88.422 1.10466 28.9 2.9 2.7 6.2
72 3 6 1 44.348 88.695 1.10196 41.2 4.2 3.8 6.2
73 1 7 3 44.648 89.296 1.09609 10.1 1.0 0.9 6.2
74 4 3 0 44.702 89.404 1.09505 22.2 2.3 2.1 6.2
75 2 4 4 44.823 89.645 1.09273 51.8 5.2 4.8 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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