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
5, t-olivine, at 31 kbar, f-olivine, s-forsterite
Mg(2)SiO(4)
Orthorhombic P bnm Z = 4
R =0.062 NR =97
26 .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 = 4.724 alpha = 90.0
b = 10.077 beta = 90.0
c = 5.942 gamma = 90.0
Unit cell volume (cub. angs.) = 282.86
Molar volume ( cub.cm/mol.) = 42.59
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 0.3 Mg = 1.00
2 0.9894 0.2739 0.25 0.12 Mg = 1.00
3 0.4258 0.0971 0.25 0.1 Si = 1.00
4 0.7656 0.0883 0.25 0.35 O = 1.00
5 0.2153 0.4481 0.25 0.35 O = 1.00
6 0.2781 0.1639 0.0322 0.32 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 0.9894 0.2739 0.25
3 3 0.4258 0.0971 0.25
4 4 0.7656 0.0883 0.25
5 5 0.2153 0.4481 0.25
6 6 0.2781 0.1639 0.0322
7 2 0.0106 0.7261 0.75
8 3 0.5742 0.9029 0.75
9 4 0.2344 0.9117 0.75
10 5 0.7847 0.5519 0.75
11 6 0.7219 0.8361 0.9678
12 1 0.0 0.0 0.5
13 6 0.7219 0.8361 0.5322
14 6 0.2781 0.1639 0.4678
15 1 0.5 0.5 0.0
16 2 0.5106 0.7739 0.25
17 3 0.0742 0.5971 0.25
18 4 0.7344 0.5883 0.25
19 5 0.2847 0.9481 0.25
20 6 0.2219 0.6639 0.0322
21 2 0.4894 0.2261 0.75
22 3 0.9258 0.4029 0.75
23 4 0.2656 0.4117 0.75
24 5 0.7153 0.0519 0.75
25 6 0.7781 0.3361 0.9678
26 1 0.5 0.5 0.5
27 6 0.7781 0.3361 0.5322
28 6 0.2219 0.6639 0.4678
X-ray density (g/cm cub.) = 3.3
MU (1/cm) = 101.276 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
2.0554 4
2.1191 6
2.0554 4
2.1191 6
2.071 5
2.071 5
2 Mg 2.52 6
2.1484 4
2.0543 5
2.1826 6
2.1826 6
2.0496 6
2.0496 6
3 Si 2.1 4
1.6077 4
1.617 6
1.617 6
1.6428 5
4 O 3.264 12
2.849 6
2.7493 6
3.0518 6
3.0518 6
2.849 6
2.7493 6
2.8301 5
2.6752 5
3.003 5
3.003 5
3.0084 6
3.0084 6
5 O 3.264 10
3.1567 6
3.1567 6
2.8301 4
2.6752 4
2.5308 6
3.003 4
3.003 4
2.8898 6
2.8898 6
2.5308 6
6 O 3.264 10
2.7493 4
2.849 4
3.1567 5
3.0518 4
2.5883 6
2.5308 5
3.0084 4
2.8898 5
2.9558 6
2.9558 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 8.794 17.588 0.099 82.64 2 27.6 157.5
2 1 1 0 10.375 20.749 0.117 58.76 4 8.5 21.0
3 0 2 1 11.563 23.126 0.13 46.89 4 49.0 562.2
4 1 0 1 12.023 24.046 0.135 43.21 4 28.0 169.0
5 1 1 1 12.82 25.64 0.144 37.76 8 17.2 111.7
6 1 2 0 12.916 25.831 0.145 37.17 4 26.3 128.1
7 1 2 1 14.974 29.949 0.168 27.15 8 12.5 42.6
8 0 0 2 15.027 30.053 0.168 26.94 2 46.4 144.8
9 1 3 0 16.343 32.685 0.183 22.49 4 66.7 499.6
10 0 2 2 17.517 35.033 0.195 19.34 4 8.1 6.3
11 0 4 0 17.804 35.608 0.198 18.66 2 1.4 0.1
12 1 3 1 18.047 36.095 0.201 18.11 8 59.8 647.5
13 1 1 2 18.401 36.803 0.205 17.36 8 67.9 799.7
14 2 0 0 19.033 38.066 0.212 16.11 2 10.9 4.8
15 0 4 1 19.396 38.793 0.216 15.45 4 33.7 87.6
16 2 1 0 19.57 39.139 0.217 15.15 4 34.0 87.8
17 1 2 2 20.018 40.036 0.222 14.41 8 47.6 326.0
18 1 4 0 20.275 40.549 0.225 14.0 4 59.9 251.6
19 2 1 1 21.049 42.098 0.233 12.88 8 36.7 173.3
20 2 2 0 21.111 42.221 0.234 12.8 4 3.6 0.8
21 1 4 1 21.714 43.428 0.24 12.01 8 2.0 0.5
22 1 3 2 22.496 44.991 0.248 11.09 8 18.6 38.2
23 2 2 1 22.506 45.013 0.248 11.08 8 1.9 0.4
24 2 3 0 23.495 46.99 0.259 10.05 4 21.7 23.6
25 0 4 2 23.633 47.267 0.26 9.92 4 19.9 19.6
26 1 5 0 24.552 49.105 0.27 9.1 4 37.0 62.2
27 2 0 2 24.621 49.242 0.27 9.04 4 18.3 15.1
28 0 2 3 24.7 49.4 0.271 8.97 4 10.8 5.3
29 2 3 1 24.785 49.57 0.272 8.9 8 4.0 1.4
30 1 0 3 24.942 49.884 0.274 8.78 4 6.5 1.8
31 2 1 2 25.06 50.12 0.275 8.68 8 10.1 8.8
32 1 1 3 25.377 50.754 0.278 8.44 8 18.2 28.0
33 1 4 2 25.644 51.288 0.281 8.24 8 4.9 2.0
34 1 5 1 25.803 51.606 0.283 8.12 8 25.3 51.8
35 2 2 2 26.345 52.691 0.288 7.75 8 85.5 565.7
36 2 4 0 26.553 53.107 0.29 7.61 4 63.1 151.7
37 1 2 3 26.651 53.302 0.291 7.55 8 21.5 34.8
38 0 6 0 27.299 54.598 0.298 7.15 2 8.0 1.2
39 2 4 1 27.739 55.479 0.302 6.89 8 36.2 90.4
40 2 3 2 28.396 56.791 0.309 6.53 8 19.3 24.4
41 0 6 1 28.464 56.928 0.309 6.5 4 57.7 108.3
42 1 3 3 28.687 57.373 0.312 6.39 8 50.8 164.5
43 1 6 0 29.128 58.256 0.316 6.17 4 19.9 12.2
44 1 5 2 29.326 58.652 0.318 6.08 8 18.6 20.9
45 0 4 3 29.65 59.3 0.321 5.93 4 49.2 71.8
46 3 1 0 29.677 59.354 0.321 5.92 4 32.4 31.1
47 2 5 0 30.16 60.32 0.326 5.71 4 9.2 2.4
48 1 6 1 30.247 60.494 0.327 5.67 8 3.3 0.6
49 3 0 1 30.401 60.803 0.328 5.6 4 23.5 15.5
50 3 1 1 30.784 61.567 0.332 5.45 8 22.0 26.3
51 3 2 0 30.831 61.661 0.333 5.43 4 28.7 22.4
52 2 1 3 30.881 61.762 0.333 5.41 8 25.8 36.0
53 2 4 2 31.116 62.232 0.335 5.32 8 27.9 41.6
54 0 0 4 31.234 62.468 0.337 5.28 2 136.0 244.2
55 2 5 1 31.257 62.513 0.337 5.27 8 30.3 48.3
56 1 4 3 31.391 62.783 0.338 5.22 8 8.5 3.7
57 0 6 2 31.793 63.585 0.342 5.08 4 116.9 346.9
58 3 2 1 31.914 63.828 0.343 5.04 8 15.5 12.0
59 2 2 3 32.01 64.019 0.344 5.0 8 18.1 16.5
60 3 3 0 32.701 65.402 0.351 4.78 4 31.3 23.4
61 0 2 4 32.724 65.449 0.351 4.77 4 19.4 9.0
62 1 1 4 33.293 66.585 0.356 4.6 8 3.6 0.6
63 1 6 2 33.47 66.94 0.358 4.55 8 12.5 7.1
64 3 3 1 33.751 67.503 0.361 4.47 8 39.2 68.7
65 2 3 3 33.844 67.689 0.362 4.44 8 3.2 0.5
66 3 1 2 33.979 67.957 0.363 4.4 8 36.5 58.7
67 1 7 0 34.012 68.024 0.363 4.4 4 59.5 77.8
68 2 6 0 34.247 68.494 0.365 4.33 4 13.6 4.0
69 1 2 4 34.378 68.757 0.367 4.3 8 9.9 4.2
70 2 5 2 34.428 68.856 0.367 4.29 8 7.8 2.6
71 1 5 3 34.689 69.379 0.369 4.22 8 17.8 13.3
72 1 7 1 35.043 70.086 0.373 4.13 8 12.1 6.0
73 3 2 2 35.054 70.108 0.373 4.13 8 64.4 171.1
74 3 4 0 35.23 70.461 0.374 4.09 4 53.6 58.7
75 2 6 1 35.275 70.549 0.375 4.08 8 16.1 10.6
76 1 3 4 36.154 72.308 0.383 3.89 8 44.7 77.7
77 3 4 1 36.246 72.492 0.384 3.87 8 34.1 44.9
78 2 4 3 36.336 72.672 0.385 3.85 8 16.3 10.2
79 3 3 2 36.816 73.632 0.389 3.75 8 2.9 0.3
80 0 6 3 36.965 73.93 0.39 3.73 4 46.6 40.4
81 0 4 4 37.011 74.022 0.391 3.72 4 9.8 1.8
82 0 8 0 37.699 75.398 0.397 3.59 2 16.5 2.4
83 2 0 4 37.775 75.549 0.398 3.58 4 29.7 15.8
84 1 7 2 38.063 76.127 0.4 3.53 8 11.6 4.8
85 2 1 4 38.12 76.24 0.401 3.52 8 21.2 15.8
86 2 6 2 38.288 76.575 0.402 3.5 8 19.8 13.8
87 3 5 0 38.373 76.746 0.403 3.48 4 20.1 7.0
88 1 6 3 38.538 77.077 0.404 3.46 8 16.2 9.1
89 1 4 4 38.584 77.168 0.405 3.45 8 25.1 21.8
90 3 0 3 38.677 77.353 0.406 3.44 4 36.9 23.4
91 0 8 1 38.69 77.38 0.406 3.44 4 18.2 5.7
92 2 7 0 38.801 77.603 0.407 3.42 4 21.6 8.0
93 3 1 3 39.019 78.039 0.409 3.39 8 11.4 4.4
94 2 2 4 39.15 78.299 0.41 3.37 8 0.4 0.0
95 3 4 2 39.231 78.462 0.411 3.36 8 18.0 10.8
96 1 8 0 39.263 78.526 0.411 3.35 4 11.4 2.2
97 3 5 1 39.358 78.716 0.412 3.34 8 7.0 1.6
98 2 5 3 39.446 78.892 0.412 3.33 8 29.5 28.9
99 2 7 1 39.784 79.567 0.415 3.28 8 10.8 3.8
100 3 2 3 40.042 80.084 0.418 3.25 8 6.9 1.6
101 1 8 1 40.242 80.485 0.419 3.22 8 6.3 1.3
102 4 0 0 40.71 81.419 0.423 3.17 2 71.2 40.2
103 2 3 4 40.849 81.699 0.425 3.15 8 17.8 10.0
104 4 1 0 41.048 82.096 0.426 3.13 4 10.2 1.6
105 0 8 2 41.621 83.243 0.431 3.07 4 14.1 3.1
106 1 5 4 41.643 83.285 0.431 3.07 8 29.8 27.3
107 3 3 3 41.734 83.468 0.432 3.06 8 33.9 35.3
108 0 2 5 41.755 83.511 0.432 3.06 4 38.3 22.5
109 1 0 5 41.941 83.881 0.434 3.04 4 28.4 12.3
110 4 1 1 42.018 84.036 0.434 3.04 8 8.7 2.3
111 4 2 0 42.06 84.119 0.435 3.03 4 0.4 0.0
112 3 6 0 42.109 84.219 0.435 3.03 4 2.4 0.1
113 1 1 5 42.277 84.554 0.437 3.01 8 7.2 1.5
114 3 5 2 42.279 84.558 0.437 3.01 8 34.8 36.5
115 2 7 2 42.699 85.397 0.44 2.98 8 31.6 29.7
116 1 7 3 42.943 85.887 0.442 2.96 8 13.7 5.5
117 4 2 1 43.026 86.052 0.443 2.95 8 6.8 1.4
118 3 6 1 43.076 86.151 0.443 2.95 8 30.9 28.2
119 1 8 2 43.151 86.303 0.444 2.94 8 26.1 20.1
120 2 6 3 43.162 86.324 0.444 2.94 8 16.6 8.1
121 2 4 4 43.206 86.413 0.444 2.94 8 39.0 44.8
122 1 2 5 43.285 86.569 0.445 2.93 8 1.1 0.0
123 4 3 0 43.738 87.477 0.449 2.9 4 21.9 7.0
124 0 6 4 43.809 87.618 0.449 2.9 4 15.8 3.6
125 2 8 0 43.871 87.742 0.45 2.89 4 50.1 36.2
126 3 4 3 44.084 88.168 0.452 2.88 8 37.6 40.6
127 4 0 2 44.577 89.154 0.456 2.85 4 6.3 0.6
128 4 3 1 44.702 89.403 0.457 2.84 8 5.4 0.8
129 2 8 1 44.834 89.668 0.458 2.84 8 14.9 6.3
130 4 1 2 44.912 89.824 0.458 2.83 8 31.1 27.4
131 1 3 5 44.959 89.919 0.459 2.83 8 40.7 46.8
132 1 9 0 44.993 89.985 0.459 2.83 4 11.5 1.9
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 8.794 17.588 5.0385 157.5 19.7 20.0 5.6
2 1 1 0 10.375 20.749 4.27732 21.0 2.6 2.7 5.6
3 0 2 1 11.563 23.126 3.84292 562.2 70.3 71.1 5.6
4 1 0 1 12.023 24.046 3.69779 169.0 21.1 21.4 5.6
5 1 1 1 12.82 25.64 3.47145 111.7 14.0 14.1 5.6
6 1 2 0 12.916 25.831 3.4462 128.1 16.0 16.2 5.6
7 1 2 1 14.974 29.949 2.9811 42.6 5.3 5.4 5.6
8 0 0 2 15.027 30.053 2.971 144.8 18.1 18.2 5.6
9 1 3 0 16.343 32.685 2.73751 499.6 62.5 62.7 5.6
10 1 3 1 18.047 36.095 2.48634 647.5 81.0 81.0 5.7
11 1 1 2 18.401 36.803 2.44012 799.7 100.0 100.0 5.7
12 0 4 1 19.396 38.793 2.3194 87.6 11.0 10.9 5.7
13 2 1 0 19.57 39.139 2.29967 87.8 11.0 10.9 5.7
14 1 2 2 20.018 40.036 2.25022 326.0 40.8 40.6 5.7
15 1 4 0 20.275 40.549 2.22291 251.6 31.5 31.3 5.7
16 2 1 1 21.049 42.098 2.14466 173.3 21.7 21.6 5.7
17 1 3 2 22.496 44.991 2.0132 38.6 4.8 4.8 5.7
18 2 3 0 23.495 46.99 1.93213 23.6 3.0 2.9 5.7
19 0 4 2 23.633 47.267 1.92146 19.6 2.4 2.4 5.7
20 1 5 0 24.552 49.105 1.85375 62.2 7.8 7.7 5.7
21 2 0 2 24.621 49.242 1.8489 15.1 1.9 1.9 5.7
22 2 1 2 25.06 50.12 1.81854 8.8 1.1 1.1 5.7
23 1 1 3 25.377 50.754 1.79732 28.0 3.5 3.4 5.8
24 1 5 1 25.803 51.606 1.76963 51.8 6.5 6.4 5.8
25 2 2 2 26.345 52.691 1.73572 565.7 70.7 69.5 5.8
26 2 4 0 26.553 53.107 1.7231 151.7 19.0 18.6 5.8
27 1 2 3 26.651 53.302 1.71725 34.8 4.3 4.3 5.8
28 2 4 1 27.739 55.479 1.65492 90.4 11.3 11.1 5.8
29 2 3 2 28.396 56.791 1.61974 24.4 3.0 3.0 5.8
30 0 6 1 28.464 56.928 1.61618 108.3 13.5 13.2 5.8
31 1 3 3 28.687 57.373 1.60469 164.5 20.6 20.1 5.8
32 1 6 0 29.128 58.256 1.58246 12.2 1.5 1.5 5.8
33 1 5 2 29.326 58.652 1.57272 20.9 2.6 2.5 5.8
34 0 4 3 29.65 59.3 1.55706 102.8 12.9 12.5 5.8
35 3 0 1 30.401 60.803 1.52213 15.5 1.9 1.9 5.8
36 3 1 1 30.784 61.567 1.50505 26.3 3.3 3.2 5.8
37 3 2 0 30.831 61.661 1.50298 22.4 2.8 2.7 5.8
38 2 1 3 30.881 61.762 1.50076 36.0 4.5 4.4 5.8
39 2 4 2 31.116 62.232 1.49055 41.6 5.2 5.0 5.8
40 0 0 4 31.234 62.468 1.4855 292.5 36.6 35.4 5.8
41 0 6 2 31.793 63.585 1.46206 346.9 43.4 42.0 5.9
42 3 2 1 31.914 63.828 1.45709 12.0 1.5 1.5 5.9
43 2 2 3 32.01 64.019 1.45319 16.5 2.1 2.0 5.9
44 3 3 0 32.701 65.402 1.42577 32.4 4.1 3.9 5.9
45 3 3 1 33.751 67.503 1.38642 68.7 8.6 8.3 5.9
46 3 1 2 33.979 67.957 1.37825 58.7 7.3 7.1 5.9
47 1 7 0 34.012 68.024 1.37705 77.8 9.7 9.3 5.9
48 1 5 3 34.689 69.379 1.35344 13.3 1.7 1.6 5.9
49 3 2 2 35.054 70.108 1.34113 177.2 22.2 21.2 5.9
50 3 4 0 35.23 70.461 1.33528 58.7 7.3 7.0 5.9
51 2 6 1 35.275 70.549 1.33383 10.6 1.3 1.3 5.9
52 1 3 4 36.154 72.308 1.30565 77.7 9.7 9.3 5.9
53 3 4 1 36.246 72.492 1.30279 44.9 5.6 5.3 5.9
54 2 4 3 36.336 72.672 1.30001 10.2 1.3 1.2 6.0
55 0 6 3 36.965 73.93 1.28097 40.4 5.1 4.8 6.0
56 2 0 4 37.775 75.549 1.25748 15.8 2.0 1.9 6.0
57 2 1 4 38.12 76.24 1.24781 15.8 2.0 1.9 6.0
58 2 6 2 38.288 76.575 1.24317 13.8 1.7 1.6 6.0
59 1 6 3 38.538 77.077 1.23633 9.1 1.1 1.1 6.0
60 1 4 4 38.584 77.168 1.2351 21.8 2.7 2.6 6.0
61 3 0 3 38.677 77.353 1.2326 29.1 3.6 3.4 6.0
62 3 4 2 39.231 78.462 1.21793 10.8 1.4 1.3 6.0
63 2 5 3 39.446 78.892 1.21237 28.9 3.6 3.4 6.0
64 4 0 0 40.71 81.419 1.181 40.2 5.0 4.7 6.1
65 2 3 4 40.849 81.699 1.17766 10.0 1.2 1.2 6.1
66 1 5 4 41.643 83.285 1.15922 30.4 3.8 3.5 6.1
67 3 3 3 41.734 83.468 1.15715 57.8 7.2 6.7 6.1
68 1 0 5 41.941 83.881 1.15249 12.3 1.5 1.4 6.1
69 3 5 2 42.279 84.558 1.14499 38.0 4.8 4.4 6.1
70 2 7 2 42.699 85.397 1.13587 29.7 3.7 3.4 6.1
71 3 6 1 43.076 86.151 1.12785 28.2 3.5 3.3 6.1
72 1 8 2 43.151 86.303 1.12626 28.2 3.5 3.3 6.1
73 2 4 4 43.206 86.413 1.12511 44.8 5.6 5.2 6.1
74 2 8 0 43.871 87.742 1.11145 36.2 4.5 4.2 6.2
75 3 4 3 44.084 88.168 1.10718 40.6 5.1 4.7 6.2
76 4 1 2 44.912 89.824 1.09102 27.4 3.4 3.1 6.2
77 1 3 5 44.959 89.919 1.09011 46.8 5.8 5.3 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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