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
48, t-olivine, analogue, at 3.72 GPa
LiScSiO(4)
Orthorhombic P bnm Z = 4
R =0.054 NR =186
19 .11 .1996
Ref.Str.:
Hazen R.M., Downs R.T., Finger L.W. (1996)
* Amer. Mineral., 81, 327-334
Reserv:
In original - olivine[34]. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.7717 alpha = 90.0
b = 10.332 beta = 90.0
c = 5.9128 gamma = 90.0
Unit cell volume (cub. angs.) = 291.51
Molar volume ( cub.cm/mol.) = 43.9
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 1.2 Li = 1.00
2 0.9894 0.2739 0.25 0.37 Sc = 1.00
3 0.4294 0.0893 0.25 0.46 Si = 1.00
4 0.7634 0.0987 0.25 0.57 O = 1.00
5 0.2065 0.4444 0.25 0.51 O = 1.00
6 0.279 0.1664 0.0389 0.5 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 0.4294 0.0893 0.25
4 4 0.7634 0.0987 0.25
5 5 0.2065 0.4444 0.25
6 6 0.279 0.1664 0.0389
7 2 0.0106 0.7261 0.75
8 3 0.5706 0.9107 0.75
9 4 0.2366 0.9013 0.75
10 5 0.7935 0.5556 0.75
11 6 0.721 0.8336 0.9611
12 1 0.0 0.0 0.5
13 6 0.721 0.8336 0.5389
14 6 0.279 0.1664 0.4611
15 1 0.5 0.5 0.0
16 2 0.5106 0.7739 0.25
17 3 0.0706 0.5893 0.25
18 4 0.7366 0.5987 0.25
19 5 0.2935 0.9444 0.25
20 6 0.221 0.6664 0.0389
21 2 0.4894 0.2261 0.75
22 3 0.9294 0.4107 0.75
23 4 0.2634 0.4013 0.75
24 5 0.7065 0.0556 0.75
25 6 0.779 0.3336 0.9611
26 1 0.5 0.5 0.5
27 6 0.779 0.3336 0.5389
28 6 0.221 0.6664 0.4611
X-ray density (g/cm cub.) = 3.28
MU (1/cm) = 244.081 Mass attenuation coefficient (cm**2/g) = 74.423
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Li 2.448 6
2.1212 4
2.1866 6
2.1212 4
2.1866 6
2.1158 5
2.1158 5
2 Sc 2.628 6
2.107 4
2.0436 5
2.1682 6
2.1682 6
2.0752 6
2.0752 6
3 Si 2.1 4
1.5967 4
1.6455 6
1.6455 6
1.6315 5
4 O 3.264 12
2.8461 6
2.7184 6
3.2344 6
3.2344 6
2.8461 6
2.7184 6
2.99 5
2.7512 5
3.0021 5
3.0021 5
2.9688 6
2.9688 6
5 O 3.264 10
3.1508 6
3.1508 6
2.99 4
2.7512 4
2.6122 6
3.0021 4
3.0021 4
2.8965 6
2.8965 6
2.6122 6
6 O 3.264 10
2.7184 4
2.8461 4
3.1508 5
3.2344 4
2.4964 6
2.6122 5
2.9688 4
2.8965 5
2.9813 6
2.9813 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 8.575 17.15 0.097 87.02 2 38.3 301.1
2 1 1 0 10.242 20.485 0.115 60.35 4 49.2 686.7
3 0 2 1 11.42 22.84 0.129 48.13 4 40.3 368.4
4 1 0 1 11.972 23.944 0.135 43.6 4 26.7 146.7
5 1 2 0 12.694 25.389 0.143 38.55 4 22.4 90.9
6 1 1 1 12.734 25.468 0.143 38.3 8 47.7 821.7
7 1 2 1 14.801 29.602 0.166 27.83 8 16.4 70.1
8 0 0 2 15.102 30.205 0.169 26.65 2 105.2 693.8
9 1 3 0 16.011 32.023 0.179 23.5 4 43.5 209.6
10 0 4 0 17.35 34.7 0.194 19.74 2 3.9 0.7
11 0 2 2 17.469 34.939 0.195 19.45 4 4.0 1.5
12 1 3 1 17.761 35.522 0.198 18.76 8 83.1 1220.3
13 1 1 2 18.387 36.775 0.205 17.39 8 45.7 341.7
14 2 0 0 18.836 37.671 0.21 16.49 2 10.0 3.9
15 0 4 1 18.991 37.983 0.211 16.19 4 46.5 165.1
16 2 1 0 19.351 38.701 0.215 15.53 4 34.7 88.2
17 1 4 0 19.822 39.644 0.22 14.73 4 57.4 228.6
18 1 2 2 19.928 39.857 0.221 14.55 8 48.0 315.7
19 2 2 0 20.832 41.663 0.231 13.18 4 38.7 93.2
20 2 1 1 20.857 41.714 0.231 13.15 8 37.2 171.5
21 1 4 1 21.301 42.601 0.236 12.54 8 1.2 0.2
22 2 2 1 22.255 44.51 0.246 11.36 8 10.7 12.2
23 1 3 2 22.298 44.597 0.246 11.31 8 12.5 16.6
24 2 3 0 23.126 46.252 0.255 10.42 4 15.3 11.4
25 0 4 2 23.328 46.656 0.257 10.22 4 22.0 23.4
26 1 5 0 23.967 47.935 0.264 9.61 4 4.8 1.1
27 2 3 1 24.444 48.887 0.269 9.19 8 0.8 0.1
28 2 0 2 24.511 49.023 0.269 9.13 4 64.9 181.1
29 0 2 3 24.727 49.454 0.272 8.95 4 0.1 0.0
30 2 1 2 24.93 49.861 0.274 8.79 8 10.1 8.4
31 1 0 3 25.014 50.029 0.274 8.72 4 12.2 6.1
32 1 5 1 25.252 50.503 0.277 8.53 8 33.7 91.4
33 1 4 2 25.318 50.635 0.278 8.48 8 8.4 5.6
34 1 1 3 25.427 50.855 0.279 8.4 8 40.8 131.6
35 2 4 0 26.072 52.145 0.285 7.93 4 60.4 136.0
36 2 2 2 26.158 52.317 0.286 7.87 8 74.4 410.7
37 0 6 0 26.572 53.143 0.29 7.6 2 47.1 39.7
38 1 2 3 26.639 53.278 0.291 7.55 8 26.8 51.2
39 2 4 1 27.284 54.569 0.298 7.15 8 54.0 196.6
40 0 6 1 27.769 55.537 0.302 6.87 4 68.0 149.4
41 2 3 2 28.12 56.24 0.306 6.68 8 14.5 13.2
42 1 6 0 28.395 56.791 0.309 6.53 4 5.3 0.9
43 1 3 3 28.578 57.156 0.311 6.44 8 67.3 274.9
44 1 5 2 28.855 57.71 0.313 6.3 8 8.9 4.7
45 3 1 0 29.34 58.679 0.318 6.07 4 6.8 1.3
46 0 4 3 29.446 58.892 0.319 6.02 4 63.1 112.7
47 1 6 1 29.543 59.086 0.32 5.98 8 0.9 0.0
48 2 5 0 29.547 59.094 0.32 5.97 4 3.9 0.4
49 3 0 1 30.099 60.198 0.326 5.73 4 19.2 9.9
50 3 2 0 30.445 60.89 0.329 5.59 4 28.0 20.7
51 3 1 1 30.465 60.929 0.329 5.58 8 38.5 77.8
52 2 5 1 30.668 61.335 0.331 5.5 8 29.3 44.5
53 2 4 2 30.726 61.452 0.332 5.47 8 17.5 15.8
54 2 1 3 30.822 61.645 0.333 5.44 8 24.8 31.5
55 1 4 3 31.16 62.319 0.336 5.31 8 11.8 6.9
56 0 6 2 31.176 62.352 0.336 5.3 4 106.6 283.7
57 0 0 4 31.406 62.811 0.338 5.22 2 124.2 189.4
58 3 2 1 31.547 63.093 0.34 5.16 8 21.4 22.3
59 2 2 3 31.897 63.795 0.343 5.04 8 13.8 9.0
60 3 3 0 32.238 64.475 0.346 4.93 4 16.6 6.4
61 0 2 4 32.82 65.641 0.352 4.74 4 17.4 6.7
62 1 6 2 32.837 65.674 0.352 4.73 8 4.2 0.8
63 1 7 0 33.111 66.222 0.355 4.65 4 61.7 83.5
64 3 3 1 33.306 66.612 0.356 4.59 8 56.9 140.2
65 1 1 4 33.408 66.816 0.357 4.56 8 28.3 34.3
66 2 6 0 33.481 66.962 0.358 4.54 4 48.5 50.2
67 2 3 3 33.647 67.294 0.36 4.5 8 8.8 3.3
68 3 1 2 33.707 67.415 0.36 4.48 8 16.7 11.8
69 2 5 2 33.9 67.799 0.362 4.43 8 12.3 6.3
70 1 7 1 34.165 68.331 0.365 4.35 8 2.3 0.2
71 1 5 3 34.312 68.623 0.366 4.32 8 23.2 22.0
72 1 2 4 34.439 68.879 0.367 4.28 8 4.6 0.9
73 2 6 1 34.53 69.059 0.368 4.26 8 21.3 18.1
74 3 4 0 34.662 69.324 0.369 4.23 4 51.5 52.8
75 3 2 2 34.735 69.469 0.37 4.21 8 61.1 147.9
76 3 4 1 35.694 71.389 0.379 3.99 8 32.3 39.1
77 2 4 3 36.025 72.05 0.382 3.91 8 27.3 27.5
78 1 3 4 36.128 72.256 0.383 3.89 8 25.8 24.4
79 3 3 2 36.417 72.835 0.385 3.83 8 30.0 32.4
80 0 6 3 36.441 72.882 0.386 3.83 4 55.0 54.6
81 0 8 0 36.614 73.228 0.387 3.79 2 6.8 0.4
82 0 4 4 36.898 73.796 0.39 3.74 4 6.6 0.8
83 1 7 2 37.245 74.489 0.393 3.67 8 52.6 95.8
84 2 6 2 37.596 75.192 0.396 3.61 8 13.1 5.8
85 0 8 1 37.625 75.249 0.396 3.61 4 0.3 0.0
86 3 5 0 37.671 75.343 0.397 3.6 4 9.2 1.4
87 2 0 4 37.807 75.614 0.398 3.58 4 28.9 14.0
88 2 7 0 37.855 75.71 0.398 3.57 4 16.5 4.6
89 1 6 3 37.991 75.983 0.4 3.55 8 21.0 14.7
90 2 1 4 38.135 76.27 0.401 3.52 8 19.6 12.8
91 1 8 0 38.162 76.323 0.401 3.52 4 12.3 2.5
92 1 4 4 38.441 76.883 0.404 3.47 8 20.2 13.3
93 3 0 3 38.485 76.97 0.404 3.47 4 34.8 19.7
94 3 5 1 38.672 77.344 0.406 3.44 8 15.6 7.9
95 3 4 2 38.724 77.449 0.406 3.43 8 16.0 8.2
96 3 1 3 38.811 77.623 0.407 3.42 8 23.7 18.0
97 2 7 1 38.854 77.708 0.407 3.41 8 14.6 6.8
98 2 5 3 38.993 77.986 0.408 3.39 8 29.0 26.8
99 2 2 4 39.115 78.23 0.41 3.37 8 30.4 29.4
100 1 8 1 39.158 78.317 0.41 3.37 8 18.6 11.0
101 3 2 3 39.786 79.572 0.415 3.28 8 10.3 3.3
102 4 0 0 40.219 80.437 0.419 3.23 2 66.2 33.3
103 4 1 0 40.541 81.083 0.422 3.19 4 12.9 2.5
104 0 8 2 40.606 81.211 0.422 3.18 4 5.7 0.5
105 2 3 4 40.733 81.465 0.424 3.17 8 13.0 5.0
106 3 6 0 41.243 82.486 0.428 3.11 4 1.0 0.0
107 1 5 4 41.355 82.71 0.429 3.1 8 0.6 0.0
108 3 3 3 41.398 82.795 0.429 3.1 8 48.4 68.3
109 4 2 0 41.506 83.012 0.43 3.09 4 34.0 16.8
110 4 1 1 41.523 83.046 0.43 3.08 8 7.4 1.6
111 3 5 2 41.633 83.265 0.431 3.07 8 26.4 20.2
112 2 7 2 41.812 83.623 0.433 3.06 8 27.3 21.5
113 0 2 5 41.929 83.859 0.434 3.04 4 32.1 14.8
114 1 8 2 42.111 84.222 0.435 3.03 8 22.2 14.1
115 1 0 5 42.15 84.3 0.436 3.02 4 27.2 10.5
116 1 7 3 42.196 84.393 0.436 3.02 8 1.4 0.1
117 3 6 1 42.222 84.444 0.436 3.02 8 28.9 23.8
118 1 1 5 42.47 84.939 0.438 3.0 8 22.4 14.2
119 4 2 1 42.484 84.968 0.438 3.0 8 6.3 1.1
120 2 6 3 42.537 85.074 0.439 2.99 8 19.7 11.0
121 2 8 0 42.703 85.406 0.44 2.98 4 28.0 11.0
122 2 4 4 42.976 85.952 0.442 2.96 8 34.9 33.9
123 4 3 0 43.106 86.211 0.444 2.95 4 20.8 6.0
124 0 6 4 43.374 86.747 0.446 2.93 4 46.0 29.1
125 1 2 5 43.428 86.855 0.446 2.92 8 2.2 0.1
126 3 4 3 43.636 87.271 0.448 2.91 8 35.6 34.6
127 1 9 0 43.64 87.279 0.448 2.91 4 32.6 14.5
128 2 8 1 43.677 87.355 0.448 2.91 8 25.9 18.4
129 4 3 1 44.079 88.158 0.452 2.88 8 1.1 0.0
130 4 0 2 44.13 88.26 0.452 2.88 4 26.7 9.7
131 4 1 2 44.449 88.898 0.455 2.86 8 33.3 29.8
132 1 9 1 44.613 89.225 0.456 2.85 8 28.7 22.1
133 1 6 4 44.868 89.735 0.458 2.84 8 3.4 0.3
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 8.575 17.15 5.166 301.1 24.7 25.0 5.6
2 1 1 0 10.242 20.485 4.33202 686.7 56.3 57.0 5.6
3 0 2 1 11.42 22.84 3.89032 368.4 30.2 30.5 5.6
4 1 0 1 11.972 23.944 3.71334 146.7 12.0 12.1 5.6
5 1 2 0 12.694 25.389 3.50522 90.9 7.4 7.5 5.6
6 1 1 1 12.734 25.468 3.4945 821.7 67.3 67.9 5.6
7 1 2 1 14.801 29.602 3.01521 70.1 5.7 5.8 5.6
8 0 0 2 15.102 30.205 2.9564 693.8 56.9 57.1 5.6
9 1 3 0 16.011 32.023 2.7926 209.6 17.2 17.2 5.6
10 1 3 1 17.761 35.522 2.52513 1220.3 100.0 100.0 5.7
11 1 1 2 18.387 36.775 2.44194 341.7 28.0 28.0 5.7
12 0 4 1 18.991 37.983 2.367 165.1 13.5 13.5 5.7
13 2 1 0 19.351 38.701 2.32468 88.2 7.2 7.2 5.7
14 1 4 0 19.822 39.644 2.27154 228.6 18.7 18.7 5.7
15 1 2 2 19.928 39.857 2.25991 315.7 25.9 25.8 5.7
16 2 1 1 20.857 41.714 2.16347 264.7 21.7 21.6 5.7
17 2 2 1 22.255 44.51 2.03384 12.2 1.0 1.0 5.7
18 1 3 2 22.298 44.597 2.0301 16.6 1.4 1.3 5.7
19 0 4 2 23.328 46.656 1.94516 23.4 1.9 1.9 5.7
20 2 0 2 24.511 49.023 1.85667 181.1 14.8 14.6 5.7
21 1 5 1 25.252 50.503 1.80565 91.4 7.5 7.4 5.8
22 1 1 3 25.427 50.855 1.79399 131.6 10.8 10.6 5.8
23 2 4 0 26.072 52.145 1.75261 136.0 11.1 10.9 5.8
24 2 2 2 26.158 52.317 1.74725 410.7 33.7 33.1 5.8
25 0 6 0 26.572 53.143 1.722 39.7 3.3 3.2 5.8
26 1 2 3 26.639 53.278 1.71797 51.2 4.2 4.1 5.8
27 2 4 1 27.284 54.569 1.68035 196.6 16.1 15.8 5.8
28 0 6 1 27.769 55.537 1.65331 149.4 12.2 12.0 5.8
29 2 3 2 28.12 56.24 1.63431 13.2 1.1 1.1 5.8
30 1 3 3 28.578 57.156 1.61027 274.9 22.5 22.0 5.8
31 0 4 3 29.446 58.892 1.56688 112.7 9.2 9.0 5.8
32 3 1 1 30.465 60.929 1.51927 98.5 8.1 7.8 5.8
33 2 5 1 30.668 61.335 1.51018 44.5 3.6 3.5 5.8
34 2 4 2 30.726 61.452 1.50761 15.8 1.3 1.3 5.8
35 2 1 3 30.822 61.645 1.50334 31.5 2.6 2.5 5.8
36 0 6 2 31.176 62.352 1.48799 290.6 23.8 23.1 5.8
37 0 0 4 31.406 62.811 1.4782 189.4 15.5 15.0 5.9
38 3 2 1 31.547 63.093 1.47227 22.3 1.8 1.8 5.9
39 1 7 0 33.111 66.222 1.41008 83.5 6.8 6.6 5.9
40 3 3 1 33.306 66.612 1.40278 140.2 11.5 11.1 5.9
41 1 1 4 33.408 66.816 1.399 34.3 2.8 2.7 5.9
42 2 6 0 33.481 66.962 1.3963 50.2 4.1 4.0 5.9
43 1 5 3 34.312 68.623 1.36648 22.0 1.8 1.7 5.9
44 2 6 1 34.53 69.059 1.35892 18.1 1.5 1.4 5.9
45 3 4 0 34.662 69.324 1.35438 52.8 4.3 4.1 5.9
46 3 2 2 34.735 69.469 1.3519 147.9 12.1 11.6 5.9
47 3 4 1 35.694 71.389 1.32019 39.1 3.2 3.1 5.9
48 2 4 3 36.025 72.05 1.3097 27.5 2.2 2.1 5.9
49 1 3 4 36.128 72.256 1.30646 24.4 2.0 1.9 5.9
50 0 6 3 36.441 72.882 1.29677 87.0 7.1 6.8 6.0
51 1 7 2 37.245 74.489 1.27273 95.8 7.9 7.4 6.0
52 2 0 4 37.807 75.614 1.25657 14.0 1.1 1.1 6.0
53 1 6 3 37.991 75.983 1.25139 14.7 1.2 1.1 6.0
54 2 1 4 38.135 76.27 1.24738 15.3 1.3 1.2 6.0
55 1 4 4 38.441 76.883 1.23896 13.3 1.1 1.0 6.0
56 3 0 3 38.485 76.97 1.23778 19.7 1.6 1.5 6.0
57 3 1 3 38.811 77.623 1.22899 18.0 1.5 1.4 6.0
58 2 5 3 38.993 77.986 1.22417 26.8 2.2 2.1 6.0
59 2 2 4 39.115 78.23 1.22097 29.4 2.4 2.3 6.0
60 4 0 0 40.219 80.437 1.19292 33.3 2.7 2.6 6.0
61 3 3 3 41.398 82.795 1.16483 68.3 5.6 5.2 6.1
62 4 2 0 41.506 83.012 1.16234 18.4 1.5 1.4 6.1
63 3 5 2 41.633 83.265 1.15944 20.2 1.7 1.5 6.1
64 2 7 2 41.812 83.623 1.15539 21.5 1.8 1.6 6.1
65 0 2 5 41.929 83.859 1.15274 14.8 1.2 1.1 6.1
66 1 8 2 42.111 84.222 1.1487 14.1 1.2 1.1 6.1
67 3 6 1 42.222 84.444 1.14624 23.8 1.9 1.8 6.1
68 1 1 5 42.47 84.939 1.14082 15.3 1.3 1.2 6.1
69 2 4 4 42.976 85.952 1.12995 33.9 2.8 2.6 6.1
70 0 6 4 43.374 86.747 1.12162 29.1 2.4 2.2 6.1
71 3 4 3 43.636 87.271 1.11623 49.1 4.0 3.7 6.2
72 2 8 1 43.677 87.355 1.11538 18.4 1.5 1.4 6.2
73 4 1 2 44.449 88.898 1.09997 29.8 2.4 2.2 6.2
74 1 9 1 44.613 89.225 1.09678 22.1 1.8 1.7 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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