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
15, t-olivine,at 7.9 GPa, f-olivine, 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 = 4.63 alpha = 90.0
b = 9.738 beta = 90.0
c = 5.734 gamma = 90.0
Unit cell volume (cub. angs.) = 258.53
Molar volume ( cub.cm/mol.) = 38.93
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 0.9901 0.2747 0.25 0.0 Mg = 1.00
4 0.7729 0.0913 0.25 0.0 O = 1.00
5 0.2247 0.4419 0.25 0.0 O = 1.00
6 0.2698 0.1653 0.0264 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 0.9901 0.2747 0.25
4 4 0.7729 0.0913 0.25
5 5 0.2247 0.4419 0.25
6 6 0.2698 0.1653 0.0264
7 1 0.5725 0.9055 0.75
8 3 0.0099 0.7253 0.75
9 4 0.2271 0.9087 0.75
10 5 0.7753 0.5581 0.75
11 6 0.7302 0.8347 0.9736
12 2 0.0 0.0 0.5
13 6 0.7302 0.8347 0.5264
14 6 0.2698 0.1653 0.4736
15 1 0.0725 0.5945 0.25
16 2 0.5 0.5 0.0
17 3 0.5099 0.7747 0.25
18 4 0.7271 0.5913 0.25
19 5 0.2753 0.9419 0.25
20 6 0.2302 0.6653 0.0264
21 1 0.9275 0.4055 0.75
22 3 0.4901 0.2253 0.75
23 4 0.2729 0.4087 0.75
24 5 0.7247 0.0581 0.75
25 6 0.7698 0.3347 0.9736
26 2 0.5 0.5 0.5
27 6 0.7698 0.3347 0.5264
28 6 0.2302 0.6653 0.4736
X-ray density (g/cm cub.) = 3.61
MU (1/cm) = 110.808 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
1.5995 4
1.6286 6
1.6286 6
1.6446 5
2 Mg 2.52 6
1.9877 4
2.0431 6
1.9877 4
2.0431 6
1.9999 5
1.9999 5
3 Mg 2.52 6
2.0496 4
1.9573 5
2.1109 6
2.1109 6
1.9732 6
1.9732 6
4 O 3.264 12
2.7306 6
2.7548 6
2.9656 6
2.9656 6
2.7306 6
2.7548 6
2.7436 5
2.7248 5
2.8938 5
2.8938 5
2.8513 6
2.8513 6
5 O 3.264 12
2.9904 6
2.9904 6
2.7436 4
2.7248 4
2.5253 6
2.8938 4
2.8938 4
3.1577 6
2.8351 6
3.1577 6
2.8351 6
2.5253 6
6 O 3.264 12
2.7548 4
2.7306 4
2.9904 5
2.9656 4
2.5642 6
3.1698 6
2.5253 5
2.8513 4
2.8351 5
3.1577 5
2.8587 6
2.8587 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 9.102 18.205 0.103 76.98 2 25.8 153.8
2 1 1 0 10.615 21.231 0.12 56.03 4 4.9 8.0
3 0 2 1 11.978 23.957 0.135 43.55 4 44.7 520.2
4 1 0 1 12.347 24.694 0.139 40.87 4 26.2 167.7
5 1 1 1 13.179 26.358 0.148 35.62 8 18.6 147.3
6 1 2 0 13.272 26.544 0.149 35.09 4 23.3 114.4
7 1 2 1 15.426 30.852 0.173 25.47 8 13.3 53.8
8 0 0 2 15.585 31.17 0.174 24.91 2 44.5 147.5
9 1 3 0 16.847 33.693 0.188 21.05 4 63.8 512.5
10 0 2 2 18.167 36.334 0.202 17.85 4 7.8 6.5
11 0 4 0 18.445 36.891 0.205 17.27 2 0.2 0.0
12 1 3 1 18.628 37.257 0.207 16.89 8 59.6 718.2
13 1 1 2 19.012 38.023 0.211 16.15 8 67.4 877.3
14 2 0 0 19.435 38.87 0.216 15.38 2 9.8 4.4
15 2 1 0 19.999 39.998 0.222 14.44 4 31.0 83.1
16 0 4 1 20.105 40.21 0.223 14.27 4 35.4 106.8
17 1 2 2 20.695 41.391 0.229 13.38 8 50.4 406.0
18 1 4 0 20.945 41.89 0.232 13.02 4 59.8 279.0
19 2 1 1 21.558 43.116 0.239 12.21 8 35.2 181.2
20 2 2 0 21.619 43.237 0.239 12.13 4 7.1 3.7
21 1 4 1 22.45 44.901 0.248 11.14 8 1.7 0.4
22 2 2 1 23.089 46.177 0.255 10.46 8 0.7 0.1
23 1 3 2 23.278 46.555 0.257 10.27 8 17.5 37.8
24 2 3 0 24.122 48.245 0.265 9.47 4 24.3 33.4
25 0 4 2 24.525 49.049 0.269 9.12 4 23.3 29.7
26 2 0 2 25.319 50.639 0.278 8.48 4 19.9 20.1
27 1 5 0 25.408 50.817 0.279 8.41 4 36.7 67.8
28 2 3 1 25.48 50.96 0.279 8.36 8 3.7 1.3
29 0 2 3 25.655 51.309 0.281 8.23 4 12.3 7.5
30 2 1 2 25.78 51.56 0.282 8.14 8 13.0 16.3
31 1 0 3 25.849 51.697 0.283 8.09 4 3.3 0.5
32 1 1 3 26.303 52.605 0.288 7.78 8 17.4 28.3
33 1 4 2 26.563 53.126 0.29 7.6 8 7.1 4.6
34 1 5 1 26.718 53.437 0.292 7.5 8 20.6 38.2
35 2 2 2 27.128 54.257 0.296 7.25 8 85.3 631.8
36 2 4 0 27.333 54.665 0.298 7.13 4 66.3 187.2
37 1 2 3 27.633 55.266 0.301 6.95 8 20.4 34.6
38 0 6 0 28.333 56.667 0.308 6.57 2 11.1 2.4
39 2 4 1 28.581 57.162 0.311 6.44 8 39.5 120.3
40 2 3 2 29.281 58.561 0.317 6.1 8 22.2 36.0
41 0 6 1 29.554 59.109 0.32 5.97 4 54.7 106.9
42 1 3 3 29.762 59.523 0.322 5.88 8 50.8 181.5
43 1 6 0 30.193 60.386 0.326 5.69 4 13.8 6.5
44 3 1 0 30.353 60.707 0.328 5.62 4 26.0 22.7
45 1 5 2 30.414 60.828 0.329 5.6 8 20.3 27.6
46 0 4 3 30.822 61.644 0.333 5.44 4 47.8 74.4
47 2 5 0 31.121 62.242 0.335 5.32 4 2.9 0.3
48 3 0 1 31.122 62.244 0.336 5.32 4 22.2 15.7
49 1 6 1 31.369 62.738 0.338 5.23 8 1.6 0.2
50 3 1 1 31.526 63.051 0.339 5.17 8 19.8 24.3
51 3 2 0 31.572 63.145 0.34 5.16 4 27.9 24.0
52 2 1 3 31.909 63.817 0.343 5.04 8 26.4 42.2
53 2 4 2 32.14 64.279 0.345 4.96 8 25.9 39.8
54 2 5 1 32.278 64.555 0.347 4.91 8 31.8 59.6
55 0 0 4 32.503 65.006 0.349 4.84 2 138.8 279.1
56 1 4 3 32.595 65.191 0.35 4.81 8 6.4 2.4
57 3 2 1 32.72 65.44 0.351 4.77 8 14.6 12.2
58 0 6 2 33.05 66.1 0.354 4.67 4 121.2 410.5
59 2 2 3 33.095 66.191 0.354 4.66 8 17.5 17.1
60 3 3 0 33.549 67.097 0.359 4.52 4 34.7 32.7
61 0 2 4 34.066 68.132 0.364 4.38 4 18.3 8.8
62 1 1 4 34.614 69.228 0.369 4.24 8 2.0 0.2
63 3 3 1 34.662 69.324 0.369 4.23 8 40.8 84.3
64 1 6 2 34.763 69.526 0.37 4.2 8 9.8 4.8
65 3 1 2 34.912 69.823 0.371 4.17 8 39.8 79.0
66 2 3 3 35.027 70.055 0.373 4.14 8 0.8 0.0
67 1 7 0 35.321 70.642 0.375 4.07 4 63.6 98.6
68 2 6 0 35.424 70.848 0.376 4.05 4 12.5 3.8
69 2 5 2 35.627 71.255 0.378 4.0 8 9.0 3.8
70 1 2 4 35.756 71.511 0.379 3.97 8 10.5 5.2
71 3 2 2 36.05 72.099 0.382 3.91 8 67.4 212.4
72 1 5 3 36.062 72.123 0.382 3.91 8 15.2 10.8
73 3 4 0 36.224 72.448 0.384 3.87 4 58.2 78.4
74 1 7 1 36.41 72.82 0.385 3.83 8 10.3 4.9
75 2 6 1 36.511 73.023 0.386 3.81 8 14.8 10.0
76 3 4 1 37.302 74.604 0.393 3.66 8 31.8 44.4
77 1 3 4 37.627 75.253 0.396 3.61 8 44.0 83.8
78 2 4 3 37.657 75.314 0.397 3.6 8 20.6 18.4
79 3 3 2 37.915 75.83 0.399 3.56 8 1.2 0.1
80 0 6 3 38.508 77.016 0.404 3.46 4 45.2 42.4
81 0 4 4 38.578 77.155 0.405 3.45 4 7.7 1.2
82 2 0 4 39.199 78.399 0.41 3.36 4 27.0 14.6
83 0 8 0 39.257 78.515 0.411 3.35 2 10.6 1.1
84 3 5 0 39.554 79.108 0.413 3.31 4 21.0 8.7
85 2 1 4 39.565 79.13 0.413 3.31 8 20.5 16.6
86 1 7 2 39.608 79.216 0.414 3.31 8 13.0 6.7
87 2 6 2 39.707 79.414 0.415 3.29 8 17.1 11.5
88 3 0 3 39.903 79.807 0.416 3.27 4 34.7 23.5
89 1 6 3 40.126 80.252 0.418 3.24 8 17.5 11.8
90 1 4 4 40.195 80.389 0.419 3.23 8 27.4 29.1
91 2 7 0 40.24 80.479 0.419 3.23 4 20.7 8.3
92 3 1 3 40.267 80.535 0.42 3.22 8 12.5 6.0
93 0 8 1 40.309 80.617 0.42 3.22 4 16.5 5.2
94 3 4 2 40.478 80.955 0.421 3.2 8 17.9 12.3
95 3 5 1 40.604 81.207 0.422 3.18 8 8.4 2.7
96 2 2 4 40.656 81.312 0.423 3.18 8 3.8 0.6
97 1 8 0 40.867 81.734 0.425 3.15 4 15.0 4.3
98 2 5 3 40.95 81.9 0.425 3.14 8 29.9 33.5
99 2 7 1 41.285 82.57 0.428 3.11 8 13.9 7.1
100 3 2 3 41.354 82.709 0.429 3.1 8 6.6 1.6
101 4 0 0 41.718 83.437 0.432 3.06 2 78.2 56.0
102 1 8 1 41.909 83.819 0.434 3.05 8 11.0 4.4
103 4 1 0 42.079 84.158 0.435 3.03 4 11.2 2.3
104 2 3 4 42.462 84.924 0.438 3.0 8 19.5 13.6
105 4 1 1 43.117 86.233 0.444 2.95 8 9.8 3.4
106 3 3 3 43.155 86.311 0.444 2.94 8 35.1 43.5
107 4 2 0 43.158 86.316 0.444 2.94 4 0.2 0.0
108 0 8 2 43.431 86.861 0.446 2.92 4 17.6 5.4
109 1 5 4 43.443 86.886 0.446 2.92 8 29.8 31.1
110 3 6 0 43.53 87.059 0.447 2.92 4 1.8 0.1
111 0 2 5 43.635 87.269 0.448 2.91 4 35.5 21.9
112 3 5 2 43.722 87.445 0.449 2.9 8 33.8 39.7
113 1 0 5 43.787 87.573 0.449 2.9 4 26.6 12.2
114 1 1 5 44.145 88.291 0.452 2.88 8 8.4 2.4
115 4 2 1 44.193 88.387 0.452 2.87 8 8.1 2.2
116 2 7 2 44.397 88.795 0.454 2.86 8 28.2 27.3
117 3 6 1 44.564 89.129 0.455 2.85 8 29.2 29.2
118 1 7 3 44.81 89.619 0.457 2.84 8 11.3 4.4
119 2 6 3 44.907 89.814 0.458 2.83 8 14.4 7.0
120 4 3 0 44.952 89.904 0.459 2.83 4 20.8 7.3
121 2 4 4 44.975 89.949 0.459 2.83 8 42.8 62.2
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 9.102 18.205 4.869 153.8 17.5 17.8 5.6
2 0 2 1 11.978 23.957 3.71145 520.2 59.3 60.0 5.6
3 1 0 1 12.347 24.694 3.60227 167.7 19.1 19.3 5.6
4 1 1 1 13.179 26.358 3.37852 147.3 16.8 17.0 5.6
5 1 2 0 13.272 26.544 3.35522 114.4 13.0 13.2 5.6
6 1 2 1 15.426 30.852 2.89588 53.8 6.1 6.2 5.6
7 0 0 2 15.585 31.17 2.867 147.5 16.8 16.9 5.6
8 1 3 0 16.847 33.693 2.65788 512.5 58.4 58.7 5.7
9 1 3 1 18.628 37.257 2.41142 718.2 81.9 81.9 5.7
10 1 1 2 19.012 38.023 2.36457 877.3 100.0 100.0 5.7
11 2 1 0 19.999 39.998 2.25223 83.1 9.5 9.5 5.7
12 0 4 1 20.105 40.21 2.24089 106.8 12.2 12.1 5.7
13 1 2 2 20.695 41.391 2.17964 406.0 46.3 46.1 5.7
14 1 4 0 20.945 41.89 2.15478 279.0 31.8 31.7 5.7
15 2 1 1 21.558 43.116 2.09632 181.2 20.6 20.5 5.7
16 1 3 2 23.278 46.555 1.94914 37.8 4.3 4.3 5.7
17 2 3 0 24.122 48.245 1.88477 33.4 3.8 3.8 5.7
18 0 4 2 24.525 49.049 1.85572 29.7 3.4 3.3 5.7
19 2 0 2 25.319 50.639 1.80113 20.1 2.3 2.3 5.8
20 1 5 0 25.408 50.817 1.79524 67.8 7.7 7.6 5.8
21 2 1 2 25.78 51.56 1.77109 16.3 1.9 1.8 5.8
22 1 1 3 26.303 52.605 1.73834 28.3 3.2 3.2 5.8
23 1 5 1 26.718 53.437 1.71323 38.2 4.4 4.3 5.8
24 2 2 2 27.128 54.257 1.68926 631.8 72.0 70.7 5.8
25 2 4 0 27.333 54.665 1.67761 187.2 21.3 20.9 5.8
26 1 2 3 27.633 55.266 1.66077 34.6 3.9 3.9 5.8
27 2 4 1 28.581 57.162 1.61011 120.3 13.7 13.4 5.8
28 2 3 2 29.281 58.561 1.57493 36.0 4.1 4.0 5.8
29 0 6 1 29.554 59.109 1.56165 106.9 12.2 11.9 5.8
30 1 3 3 29.762 59.523 1.55176 181.5 20.7 20.2 5.8
31 3 1 0 30.353 60.707 1.52431 22.7 2.6 2.5 5.8
32 1 5 2 30.414 60.828 1.52156 27.6 3.1 3.1 5.8
33 0 4 3 30.822 61.644 1.50336 74.4 8.5 8.2 5.8
34 3 0 1 31.122 62.244 1.4903 15.7 1.8 1.7 5.8
35 3 1 1 31.526 63.051 1.47314 24.3 2.8 2.7 5.9
36 3 2 0 31.572 63.145 1.4712 24.0 2.7 2.6 5.9
37 2 1 3 31.909 63.817 1.4573 42.2 4.8 4.7 5.9
38 2 4 2 32.14 64.279 1.44794 39.8 4.5 4.4 5.9
39 2 5 1 32.278 64.555 1.44241 59.6 6.8 6.6 5.9
40 0 0 4 32.503 65.006 1.4335 279.1 31.8 30.7 5.9
41 3 2 1 32.72 65.44 1.42504 12.2 1.4 1.3 5.9
42 0 6 2 33.05 66.1 1.41239 410.5 46.8 45.1 5.9
43 2 2 3 33.095 66.191 1.41068 17.1 2.0 1.9 5.9
44 3 3 0 33.549 67.097 1.39381 32.7 3.7 3.6 5.9
45 0 2 4 34.066 68.132 1.37514 8.8 1.0 1.0 5.9
46 3 3 1 34.662 69.324 1.35437 84.3 9.6 9.2 5.9
47 3 1 2 34.912 69.823 1.3459 79.0 9.0 8.6 5.9
48 1 7 0 35.321 70.642 1.3323 98.6 11.2 10.8 5.9
49 3 2 2 36.05 72.099 1.30892 223.2 25.4 24.3 5.9
50 3 4 0 36.224 72.448 1.30348 78.4 8.9 8.5 5.9
51 2 6 1 36.511 73.023 1.29462 10.0 1.1 1.1 6.0
52 3 4 1 37.302 74.604 1.27105 44.4 5.1 4.8 6.0
53 1 3 4 37.627 75.253 1.26169 83.8 9.5 9.1 6.0
54 2 4 3 37.657 75.314 1.26083 18.4 2.1 2.0 6.0
55 0 6 3 38.508 77.016 1.23715 42.4 4.8 4.6 6.0
56 2 0 4 39.199 78.399 1.21876 14.6 1.7 1.6 6.0
57 2 1 4 39.565 79.13 1.20933 25.3 2.9 2.7 6.0
58 2 6 2 39.707 79.414 1.20571 11.5 1.3 1.2 6.0
59 3 0 3 39.903 79.807 1.20076 23.5 2.7 2.5 6.0
60 1 6 3 40.126 80.252 1.19522 11.8 1.3 1.3 6.0
61 1 4 4 40.195 80.389 1.19352 29.1 3.3 3.1 6.0
62 2 7 0 40.24 80.479 1.19241 14.3 1.6 1.5 6.0
63 3 4 2 40.478 80.955 1.1866 12.3 1.4 1.3 6.1
64 2 5 3 40.95 81.9 1.17528 33.5 3.8 3.6 6.1
65 4 0 0 41.718 83.437 1.1575 56.0 6.4 6.0 6.1
66 2 3 4 42.462 84.924 1.14099 13.6 1.5 1.4 6.1
67 3 3 3 43.155 86.311 1.12617 43.5 5.0 4.6 6.1
68 1 5 4 43.443 86.886 1.12019 36.5 4.2 3.8 6.1
69 0 2 5 43.635 87.269 1.11626 21.9 2.5 2.3 6.2
70 3 5 2 43.722 87.445 1.11447 39.7 4.5 4.2 6.2
71 1 0 5 43.787 87.573 1.11316 12.2 1.4 1.3 6.2
72 2 7 2 44.397 88.795 1.10098 27.3 3.1 2.9 6.2
73 3 6 1 44.564 89.129 1.09772 29.2 3.3 3.1 6.2
74 2 4 4 44.975 89.949 1.08982 69.5 7.9 7.3 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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