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
3, t-olivine, Mn, f-olivine, s-forsterite
Mg(1.028)Mn(0.964)Ca(0.006)Fe(0.002)SiO(4)
Orthorhombic P bnm Z = 4
R =0.029 NR =731
25 .10 .1990
Ref.Str.:
Francis C.A., Ribbe P.H. (1980)
* Amer. Mineral., 65, 1263-1269
Reserv:
See U(ij) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.794 alpha = 90.0
b = 10.491 beta = 90.0
c = 6.123 gamma = 90.0
Unit cell volume (cub. angs.) = 307.95
Molar volume ( cub.cm/mol.) = 46.37
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 0.42 Mg = 0.92, Mn = 0.08
2 0.987 0.279 0.25 0.54 Mg = 0.11, Mn = 0.89
3 0.4226 0.091 0.25 0.36 Si = 1.00
4 0.7585 0.0867 0.25 0.5 O = 1.00
5 0.2301 0.4489 0.25 0.48 O = 1.00
6 0.2782 0.159 0.0374 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 0.987 0.279 0.25
3 3 0.4226 0.091 0.25
4 4 0.7585 0.0867 0.25
5 5 0.2301 0.4489 0.25
6 6 0.2782 0.159 0.0374
7 2 0.013 0.721 0.75
8 3 0.5774 0.909 0.75
9 4 0.2415 0.9133 0.75
10 5 0.7699 0.5511 0.75
11 6 0.7218 0.841 0.9626
12 1 0.0 0.0 0.5
13 6 0.7218 0.841 0.5374
14 6 0.2782 0.159 0.4626
15 1 0.5 0.5 0.0
16 2 0.513 0.779 0.25
17 3 0.0774 0.591 0.25
18 4 0.7415 0.5867 0.25
19 5 0.2699 0.9489 0.25
20 6 0.2218 0.659 0.0374
21 2 0.487 0.221 0.75
22 3 0.9226 0.409 0.75
23 4 0.2585 0.4133 0.75
24 5 0.7301 0.0511 0.75
25 6 0.7782 0.341 0.9626
26 1 0.5 0.5 0.5
27 6 0.7782 0.341 0.5374
28 6 0.2218 0.659 0.4626
X-ray density (g/cm cub.) = 3.67
MU (1/cm) = 113.181 Mass attenuation coefficient (cm**2/g) = 30.803
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mg ,Mn 2.724 6
2.1239 4
2.1479 6
2.1239 4
2.1479 6
2.0748 5
2.0748 5
2 Mg ,Mn 2.724 6
2.2956 4
2.1296 5
2.2865 6
2.2865 6
2.1264 6
2.1264 6
3 Si 2.1 4
1.6109 4
1.6379 6
1.6379 6
1.6608 5
4 O 3.264 12
2.9116 6
2.7517 6
3.126 6
3.126 6
2.9116 6
2.7517 6
2.8461 5
2.7525 5
3.0872 5
3.0872 5
3.1974 6
3.1974 6
5 O 3.264 8
2.8461 4
2.7525 4
2.5602 6
3.0872 4
3.0872 4
3.0119 6
3.0119 6
2.5602 6
6 O 3.264 9
2.7517 4
2.9116 4
3.126 4
2.6035 6
2.5602 5
3.1974 4
3.0119 5
3.0986 6
3.0986 6
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 2 0 9.818 19.636 0.095 65.86 2 0.8 0.1
2 1 1 0 11.837 23.675 0.115 44.65 4 12.7 30.4
3 0 2 1 12.976 25.951 0.126 36.81 4 31.9 158.0
4 1 0 1 13.707 27.415 0.132 32.78 4 26.5 96.8
5 1 1 1 14.586 29.172 0.141 28.71 8 56.0 759.0
6 1 2 0 14.641 29.282 0.141 28.48 4 29.0 101.2
7 1 2 1 16.974 33.948 0.163 20.71 8 17.3 52.1
8 0 0 2 16.988 33.975 0.163 20.67 2 81.8 291.6
9 1 3 0 18.457 36.915 0.177 17.24 4 88.7 571.9
10 0 2 2 19.772 39.545 0.189 14.81 4 43.2 116.7
11 0 4 0 19.94 39.88 0.191 14.53 2 29.5 26.6
12 1 3 1 20.406 40.813 0.195 13.8 8 90.7 958.1
13 1 1 2 20.915 41.831 0.2 13.06 8 76.5 644.8
14 0 4 1 21.778 43.556 0.207 11.93 4 63.7 204.4
15 2 0 0 21.911 43.821 0.209 11.77 2 43.7 47.4
16 2 1 0 22.506 45.011 0.214 11.08 4 39.3 72.1
17 1 2 2 22.726 45.452 0.216 10.84 8 46.7 199.5
18 1 4 0 22.876 45.752 0.217 10.68 4 58.5 154.4
19 2 1 1 24.186 48.372 0.229 9.41 8 31.4 78.1
20 2 2 0 24.222 48.444 0.229 9.38 4 26.0 26.7
21 1 4 1 24.537 49.074 0.232 9.11 8 4.1 1.3
22 1 3 2 25.519 51.038 0.241 8.33 8 4.5 1.4
23 2 2 1 25.817 51.635 0.243 8.11 8 17.9 21.9
24 0 4 2 26.684 53.369 0.251 7.53 4 6.4 1.3
25 2 3 0 26.898 53.796 0.253 7.39 4 19.5 11.9
26 1 5 0 27.732 55.465 0.26 6.89 4 11.4 3.8
27 0 2 3 28.051 56.101 0.263 6.72 4 7.0 1.4
28 2 0 2 28.29 56.579 0.265 6.59 4 40.8 46.3
29 2 3 1 28.386 56.771 0.266 6.54 8 0.7 0.0
30 1 0 3 28.445 56.889 0.266 6.51 4 11.8 3.8
31 2 1 2 28.786 57.571 0.269 6.34 8 15.2 12.4
32 1 1 3 28.939 57.878 0.27 6.26 8 47.8 120.8
33 1 4 2 29.097 58.194 0.272 6.18 8 0.7 0.0
34 1 5 1 29.192 58.383 0.273 6.14 8 32.5 54.6
35 2 2 2 30.243 60.486 0.282 5.67 8 111.5 594.3
36 2 4 0 30.366 60.732 0.283 5.62 4 89.0 187.8
37 1 2 3 30.392 60.784 0.283 5.61 8 25.2 30.0
38 0 6 0 30.768 61.535 0.286 5.46 2 16.5 3.1
39 2 4 1 31.75 63.499 0.294 5.09 8 58.5 147.1
40 0 6 1 32.141 64.282 0.297 4.96 4 78.7 129.6
41 2 3 2 32.585 65.169 0.301 4.81 8 15.3 9.4
42 1 3 3 32.727 65.455 0.302 4.77 8 72.9 213.8
43 1 6 0 32.992 65.984 0.304 4.69 4 21.2 8.9
44 1 5 2 33.33 66.659 0.307 4.59 8 47.4 86.9
45 0 4 3 33.732 67.464 0.31 4.47 4 73.2 101.0
46 1 6 1 34.317 68.635 0.315 4.31 8 4.2 0.6
47 3 1 0 34.485 68.97 0.317 4.27 4 29.0 15.1
48 2 5 0 34.51 69.02 0.317 4.27 4 0.2 0.0
49 3 0 1 35.344 70.688 0.323 4.06 4 12.5 2.7
50 2 1 3 35.582 71.165 0.325 4.01 8 20.9 14.8
51 2 4 2 35.724 71.448 0.326 3.98 8 13.1 5.7
52 0 0 4 35.756 71.511 0.327 3.97 2 158.9 211.5
53 3 1 1 35.784 71.569 0.327 3.97 8 49.1 80.6
54 2 5 1 35.809 71.617 0.327 3.96 8 32.0 34.1
55 3 2 0 35.813 71.625 0.327 3.96 4 30.3 15.3
56 1 4 3 35.861 71.721 0.327 3.95 8 11.4 4.3
57 0 6 2 36.094 72.188 0.329 3.9 4 126.1 261.4
58 2 2 3 36.893 73.786 0.336 3.74 8 8.2 2.1
59 3 2 1 37.092 74.184 0.337 3.7 8 22.5 15.8
60 0 2 4 37.496 74.991 0.34 3.63 4 3.4 0.2
61 3 3 0 37.982 75.963 0.344 3.55 4 44.4 29.5
62 1 6 2 38.167 76.333 0.345 3.52 8 4.3 0.6
63 1 1 4 38.264 76.529 0.346 3.5 8 5.3 0.8
64 1 7 0 38.704 77.409 0.35 3.43 4 90.5 118.6
65 2 3 3 39.04 78.08 0.352 3.38 8 8.3 2.0
66 3 3 1 39.236 78.471 0.354 3.36 8 50.4 71.8
67 2 6 0 39.286 78.573 0.354 3.35 4 16.7 3.9
68 1 2 4 39.543 79.085 0.356 3.31 8 8.4 2.0
69 3 1 2 39.578 79.156 0.356 3.31 8 42.9 51.4
70 2 5 2 39.602 79.203 0.356 3.31 8 16.7 7.8
71 1 5 3 39.734 79.467 0.357 3.29 8 22.3 13.8
72 1 7 1 39.952 79.903 0.359 3.26 8 5.2 0.8
73 2 6 1 40.529 81.058 0.363 3.19 8 33.1 29.4
74 3 2 2 40.845 81.691 0.366 3.15 8 65.5 114.1
75 3 4 0 40.954 81.907 0.366 3.14 4 50.9 34.4
76 1 3 4 41.651 83.301 0.372 3.07 8 57.1 84.3
77 2 4 3 41.993 83.986 0.374 3.04 8 33.8 29.3
78 3 4 1 42.185 84.371 0.375 3.02 8 33.9 29.3
79 0 6 3 42.346 84.693 0.377 3.01 4 58.7 43.7
80 0 4 4 42.576 85.152 0.378 2.99 4 30.7 11.9
81 3 3 2 42.941 85.881 0.381 2.96 8 11.1 3.0
82 0 8 0 43.006 86.012 0.381 2.95 2 10.5 0.7
83 1 7 2 43.645 87.29 0.386 2.91 8 37.6 34.7
84 2 0 4 43.893 87.786 0.388 2.89 4 51.8 32.7
85 2 6 2 44.215 88.43 0.39 2.87 8 28.0 19.0
86 0 8 1 44.23 88.461 0.39 2.87 4 6.7 0.5
87 2 1 4 44.31 88.62 0.39 2.87 8 23.4 13.2
88 1 6 3 44.345 88.689 0.391 2.86 8 17.3 7.2
89 1 4 4 44.574 89.147 0.392 2.85 8 22.9 12.7
90 3 5 0 44.716 89.431 0.393 2.84 4 1.8 0.0
91 2 7 0 44.739 89.477 0.393 2.84 4 17.2 3.5
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 1 1 0 11.837 23.675 4.36032 30.4 3.2 3.2 5.6
2 0 2 1 12.976 25.951 3.98358 158.0 16.5 16.7 5.6
3 1 0 1 13.707 27.415 3.77467 96.8 10.1 10.2 5.6
4 1 1 1 14.586 29.172 3.55177 759.0 79.2 80.1 5.6
5 1 2 0 14.641 29.282 3.53874 101.2 10.6 10.7 5.6
6 0 0 2 16.988 33.975 3.0615 343.7 35.9 36.1 5.7
7 1 3 0 18.457 36.915 2.82522 571.9 59.7 59.9 5.7
8 0 2 2 19.772 39.545 2.6441 116.7 12.2 12.2 5.7
9 0 4 0 19.94 39.88 2.62275 26.6 2.8 2.8 5.7
10 1 3 1 20.406 40.813 2.56531 958.1 100.0 100.0 5.7
11 1 1 2 20.915 41.831 2.50557 644.8 67.3 67.2 5.7
12 0 4 1 21.778 43.556 2.41089 204.4 21.3 21.3 5.7
13 2 0 0 21.911 43.821 2.397 47.4 4.9 4.9 5.7
14 2 1 0 22.506 45.011 2.33678 72.1 7.5 7.5 5.7
15 1 2 2 22.726 45.452 2.31529 199.5 20.8 20.7 5.7
16 1 4 0 22.876 45.752 2.30092 154.4 16.1 16.0 5.7
17 2 1 1 24.186 48.372 2.18319 78.1 8.2 8.1 5.7
18 2 2 0 24.222 48.444 2.18016 26.7 2.8 2.8 5.7
19 2 2 1 25.817 51.635 2.05385 21.9 2.3 2.3 5.8
20 2 3 0 26.898 53.796 1.97712 11.9 1.2 1.2 5.8
21 2 0 2 28.29 56.579 1.88734 46.3 4.8 4.7 5.8
22 2 1 2 28.786 57.571 1.85752 12.4 1.3 1.3 5.8
23 1 1 3 28.939 57.878 1.84851 120.8 12.6 12.3 5.8
24 1 5 1 29.192 58.383 1.83392 54.6 5.7 5.6 5.8
25 2 2 2 30.243 60.486 1.77588 594.3 62.0 60.5 5.8
26 2 4 0 30.366 60.732 1.76937 217.7 22.7 22.2 5.8
27 2 4 1 31.75 63.499 1.69982 147.1 15.4 14.9 5.9
28 0 6 1 32.141 64.282 1.68129 129.6 13.5 13.1 5.9
29 1 3 3 32.727 65.455 1.65444 213.8 22.3 21.6 5.9
30 1 5 2 33.33 66.659 1.6279 86.9 9.1 8.8 5.9
31 0 4 3 33.732 67.464 1.61075 101.0 10.5 10.2 5.9
32 3 1 0 34.485 68.97 1.57978 15.1 1.6 1.5 5.9
33 2 1 3 35.582 71.165 1.53721 14.8 1.5 1.5 5.9
34 0 0 4 35.756 71.511 1.53075 292.1 30.5 29.2 5.9
35 2 5 1 35.809 71.617 1.52878 49.4 5.2 4.9 5.9
36 0 6 2 36.094 72.188 1.51832 261.4 27.3 26.1 5.9
37 3 2 1 37.092 74.184 1.48312 15.8 1.7 1.6 6.0
38 3 3 0 37.982 75.963 1.45344 29.5 3.1 2.9 6.0
39 1 7 0 38.704 77.409 1.43044 118.6 12.4 11.7 6.0
40 3 3 1 39.236 78.471 1.41414 71.8 7.5 7.1 6.0
41 3 1 2 39.578 79.156 1.40389 59.1 6.2 5.8 6.0
42 1 5 3 39.734 79.467 1.3993 13.8 1.4 1.4 6.0
43 2 6 1 40.529 81.058 1.37645 29.4 3.1 2.9 6.1
44 3 2 2 40.845 81.691 1.36763 114.1 11.9 11.2 6.1
45 3 4 0 40.954 81.907 1.36465 34.4 3.6 3.4 6.1
46 1 3 4 41.651 83.301 1.34589 84.3 8.8 8.2 6.1
47 2 4 3 41.993 83.986 1.33693 29.3 3.1 2.9 6.1
48 3 4 1 42.185 84.371 1.33197 29.3 3.1 2.8 6.1
49 0 6 3 42.346 84.693 1.32786 43.7 4.6 4.2 6.1
50 0 4 4 42.576 85.152 1.32205 11.9 1.2 1.2 6.1
51 1 7 2 43.645 87.29 1.29596 34.7 3.6 3.3 6.2
52 2 0 4 43.893 87.786 1.29012 32.7 3.4 3.2 6.2
53 2 6 2 44.215 88.43 1.28265 19.6 2.0 1.9 6.2
54 2 1 4 44.31 88.62 1.28047 13.2 1.4 1.3 6.2
55 1 4 4 44.574 89.147 1.27448 12.7 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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