Institute of Experimental Mineralogy Russian Academy of Sciences ------------------------------------------------- 142432, Chernogolovka, Moscow district A.V. Chichagov +7(496)52-22320 *** *** W W W - X R A Y P O L *** *********************** FORSTERITE 8, t-olivine, at 111 kbar, f-olivine, s-forsterite Mg(2)SiO(4) Orthorhombic P bnm Z = 4 R =0.071 NR =84 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 = 4.668 alpha = 90.0 b = 9.852 beta = 90.0 c = 5.836 gamma = 90.0 Unit cell volume (cub. angs.) = 268.39 Molar volume ( cub.cm/mol.) = 40.42 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 0.45 Mg = 1.00 2 0.9945 0.2741 0.25 0.2 Mg = 1.00 3 0.4316 0.0942 0.25 0.0 Si = 1.00 4 0.7715 0.0908 0.25 0.07 O = 1.00 5 0.2131 0.4506 0.25 0.12 O = 1.00 6 0.2862 0.1644 0.0322 0.22 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 0.9945 0.2741 0.25 3 3 0.4316 0.0942 0.25 4 4 0.7715 0.0908 0.25 5 5 0.2131 0.4506 0.25 6 6 0.2862 0.1644 0.0322 7 2 0.0055 0.7259 0.75 8 3 0.5684 0.9058 0.75 9 4 0.2285 0.9092 0.75 10 5 0.7869 0.5494 0.75 11 6 0.7138 0.8356 0.9678 12 1 0.0 0.0 0.5 13 6 0.7138 0.8356 0.5322 14 6 0.2862 0.1644 0.4678 15 1 0.5 0.5 0.0 16 2 0.5055 0.7741 0.25 17 3 0.0684 0.5942 0.25 18 4 0.7285 0.5908 0.25 19 5 0.2869 0.9506 0.25 20 6 0.2138 0.6644 0.0322 21 2 0.4945 0.2259 0.75 22 3 0.9316 0.4058 0.75 23 4 0.2715 0.4092 0.75 24 5 0.7131 0.0494 0.75 25 6 0.7862 0.3356 0.9678 26 1 0.5 0.5 0.5 27 6 0.7862 0.3356 0.5322 28 6 0.2138 0.6644 0.4678 X-ray density (g/cm cub.) = 3.48 MU (1/cm) = 106.736 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 2.0166 4 2.108 6 2.0166 4 2.108 6 2.0394 5 2.0394 5 2 Mg 2.52 6 2.0844 4 2.0162 5 2.1536 6 2.1536 6 2.0062 6 2.0062 6 3 Si 2.1 4 1.587 4 1.5983 6 1.5983 6 1.5677 5 4 O 3.264 12 2.8132 6 2.6969 6 3.0177 6 3.0177 6 2.8132 6 2.6969 6 2.7742 5 2.6505 5 2.959 5 2.959 5 2.9212 6 2.9212 6 5 O 3.264 10 3.1117 6 3.1117 6 2.7742 4 2.6505 4 2.4602 6 2.959 4 2.959 4 2.8226 6 2.8226 6 2.4602 6 6 O 3.264 10 2.6969 4 2.8132 4 3.1117 5 3.0177 4 2.5422 6 2.4602 5 2.9212 4 2.8226 5 2.9041 6 2.9041 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 8.996 17.993 0.102 78.86 2 28.6 179.5 2 1 1 0 10.521 21.042 0.119 57.08 4 10.6 35.7 3 0 2 1 11.808 23.615 0.133 44.88 4 49.1 601.5 4 1 0 1 12.199 24.398 0.137 41.92 4 27.6 176.9 5 1 1 1 13.021 26.042 0.146 36.54 8 17.4 123.4 6 1 2 0 13.14 26.28 0.148 35.84 4 23.9 113.4 7 1 2 1 15.241 30.481 0.171 26.14 8 12.6 46.0 8 0 0 2 15.306 30.612 0.171 25.9 2 46.5 155.4 9 1 3 0 16.666 33.331 0.186 21.55 4 66.1 523.0 10 0 2 2 17.867 35.735 0.199 18.52 4 6.2 4.0 11 0 4 0 18.224 36.449 0.203 17.73 2 3.6 0.6 12 1 3 1 18.403 36.806 0.205 17.35 8 59.5 683.3 13 1 1 2 18.722 37.444 0.208 16.71 8 66.9 831.2 14 2 0 0 19.27 38.541 0.214 15.68 2 15.0 9.8 15 2 1 0 19.826 39.651 0.22 14.72 4 34.6 98.0 16 0 4 1 19.843 39.687 0.22 14.69 4 35.2 101.1 17 1 2 2 20.388 40.776 0.226 13.83 8 48.3 357.7 18 1 4 0 20.708 41.416 0.23 13.36 4 57.5 245.6 19 2 1 1 21.342 42.684 0.236 12.49 8 38.0 200.7 20 2 2 0 21.42 42.839 0.237 12.38 4 4.6 1.5 21 1 4 1 22.175 44.35 0.245 11.46 8 2.8 1.0 22 2 2 1 22.85 45.7 0.252 10.71 8 0.6 0.0 23 1 3 2 22.941 45.882 0.253 10.61 8 21.8 56.2 24 2 3 0 23.884 47.768 0.263 9.69 4 23.5 29.8 25 0 4 2 24.158 48.316 0.266 9.44 4 18.3 17.6 26 2 0 2 25.0 49.999 0.274 8.73 4 19.5 18.5 27 1 5 0 25.108 50.216 0.275 8.64 4 34.8 58.1 28 0 2 3 25.196 50.393 0.276 8.58 4 11.4 6.2 29 2 3 1 25.205 50.41 0.276 8.57 8 3.5 1.2 30 1 0 3 25.402 50.805 0.278 8.42 4 6.3 1.8 31 2 1 2 25.454 50.907 0.279 8.38 8 5.0 2.3 32 1 1 3 25.851 51.703 0.283 8.09 8 19.2 33.0 33 1 4 2 26.185 52.37 0.286 7.86 8 6.2 3.4 34 1 5 1 26.384 52.767 0.288 7.72 8 22.5 43.3 35 2 2 2 26.783 53.566 0.292 7.46 8 82.3 560.9 36 2 4 0 27.044 54.087 0.295 7.3 4 60.4 147.9 37 1 2 3 27.167 54.334 0.296 7.22 8 21.3 36.4 38 0 6 0 27.977 55.953 0.305 6.76 2 8.5 1.4 39 2 4 1 28.258 56.516 0.307 6.61 8 38.8 110.2 40 2 3 2 28.904 57.807 0.314 6.28 8 20.9 30.5 41 0 6 1 29.165 58.33 0.316 6.15 4 55.9 106.9 42 1 3 3 29.269 58.538 0.317 6.1 8 50.5 173.2 43 1 6 0 29.821 59.641 0.323 5.85 4 17.2 9.6 44 1 5 2 29.982 59.965 0.324 5.78 8 17.5 19.7 45 3 1 0 30.078 60.155 0.325 5.74 4 29.8 28.4 46 0 4 3 30.303 60.606 0.328 5.65 4 50.5 80.0 47 2 5 0 30.771 61.542 0.332 5.46 4 11.1 3.8 48 3 0 1 30.819 61.639 0.333 5.44 4 26.1 20.6 49 1 6 1 30.964 61.929 0.334 5.38 8 3.8 0.9 50 3 1 1 31.216 62.432 0.336 5.29 8 19.7 22.8 51 3 2 0 31.275 62.55 0.337 5.26 4 28.7 24.1 52 2 1 3 31.424 62.847 0.338 5.21 8 25.8 38.5 53 2 4 2 31.718 63.437 0.341 5.1 8 27.1 41.8 54 0 0 4 31.867 63.734 0.343 5.05 2 134.9 255.1 55 2 5 1 31.894 63.789 0.343 5.04 8 27.7 43.0 56 1 4 3 32.064 64.128 0.345 4.98 8 11.9 7.9 57 3 2 1 32.389 64.778 0.348 4.88 8 13.0 9.1 58 0 6 2 32.567 65.134 0.349 4.82 4 115.4 356.3 59 2 2 3 32.593 65.185 0.35 4.81 8 18.5 18.3 60 3 3 0 33.216 66.432 0.356 4.62 4 28.7 21.1 61 0 2 4 33.41 66.819 0.357 4.56 4 20.3 10.4 62 1 1 4 33.962 67.923 0.363 4.41 8 5.4 1.4 63 1 6 2 34.264 68.528 0.365 4.33 8 11.2 6.0 64 3 3 1 34.296 68.592 0.366 4.32 8 44.1 93.2 65 2 3 3 34.494 68.988 0.368 4.27 8 5.6 1.5 66 3 1 2 34.503 69.005 0.368 4.27 8 40.7 78.6 67 1 7 0 34.864 69.728 0.371 4.18 4 60.5 84.8 68 2 6 0 35.0 69.999 0.372 4.14 4 16.8 6.5 69 1 2 4 35.087 70.173 0.373 4.12 8 8.2 3.1 70 2 5 2 35.148 70.296 0.374 4.11 8 10.0 4.6 71 1 5 3 35.477 70.954 0.377 4.03 8 14.3 9.1 72 3 2 2 35.62 71.24 0.378 4.0 8 60.5 162.5 73 3 4 0 35.842 71.684 0.38 3.95 4 53.5 62.9 74 1 7 1 35.921 71.842 0.381 3.94 8 11.1 5.4 75 2 6 1 36.055 72.11 0.382 3.91 8 13.5 7.9 76 3 4 1 36.887 73.774 0.39 3.74 8 31.4 41.0 77 1 3 4 36.928 73.856 0.39 3.73 8 42.8 75.8 78 2 4 3 37.079 74.158 0.391 3.71 8 19.0 14.9 79 3 3 2 37.451 74.902 0.395 3.64 8 7.8 2.5 80 0 4 4 37.852 75.704 0.398 3.57 4 9.7 1.9 81 0 6 3 37.871 75.742 0.398 3.57 4 45.2 40.5 82 2 0 4 38.507 77.015 0.404 3.46 4 30.7 18.1 83 0 8 0 38.718 77.435 0.406 3.43 2 12.3 1.4 84 2 1 4 38.866 77.732 0.407 3.41 8 20.3 15.6 85 1 7 2 39.023 78.047 0.409 3.39 8 15.6 9.2 86 3 5 0 39.108 78.216 0.409 3.37 4 25.7 12.3 87 2 6 2 39.153 78.307 0.41 3.37 8 22.9 19.6 88 3 0 3 39.34 78.679 0.411 3.34 4 37.7 26.4 89 1 4 4 39.452 78.903 0.412 3.33 8 24.1 21.5 90 1 6 3 39.47 78.94 0.413 3.32 8 15.4 8.8 91 3 1 3 39.696 79.393 0.415 3.29 8 7.3 1.9 92 2 7 0 39.725 79.45 0.415 3.29 4 18.0 5.9 93 0 8 1 39.736 79.473 0.415 3.29 4 21.2 8.2 94 2 2 4 39.937 79.875 0.417 3.26 8 1.0 0.0 95 3 4 2 39.964 79.927 0.417 3.26 8 21.1 16.2 96 3 5 1 40.124 80.248 0.418 3.24 8 4.5 0.7 97 1 8 0 40.307 80.614 0.42 3.22 4 11.5 2.4 98 2 5 3 40.311 80.622 0.42 3.22 8 28.1 28.2 99 2 7 1 40.737 81.474 0.424 3.17 8 14.1 7.0 100 3 2 3 40.762 81.524 0.424 3.16 8 5.5 1.1 101 4 0 0 41.304 82.608 0.428 3.11 2 70.5 42.9 102 1 8 1 41.316 82.632 0.429 3.1 8 8.6 2.5 103 4 1 0 41.657 83.313 0.431 3.07 4 3.9 0.3 104 2 3 4 41.708 83.415 0.432 3.07 8 19.1 12.4 105 3 3 3 42.526 85.051 0.439 2.99 8 38.1 48.3 106 1 5 4 42.636 85.272 0.44 2.98 8 28.5 26.9 107 4 1 1 42.66 85.32 0.44 2.98 8 8.2 2.2 108 0 2 5 42.704 85.408 0.44 2.98 4 38.8 24.9 109 4 2 0 42.713 85.425 0.44 2.98 4 1.6 0.0 110 0 8 2 42.758 85.516 0.441 2.97 4 15.3 3.9 111 1 0 5 42.864 85.727 0.442 2.96 4 28.0 12.9 112 3 6 0 43.0 86.001 0.443 2.95 4 2.5 0.1 113 3 5 2 43.141 86.281 0.444 2.94 8 30.1 29.7 114 1 1 5 43.215 86.429 0.444 2.94 8 6.0 1.2 115 4 2 1 43.713 87.425 0.449 2.9 8 3.6 0.4 116 2 7 2 43.747 87.493 0.449 2.9 8 31.4 31.7 117 3 6 1 44.0 88.0 0.451 2.88 8 33.4 35.7 118 1 7 3 44.057 88.114 0.451 2.88 8 13.6 5.9 119 2 4 4 44.167 88.333 0.452 2.87 8 36.6 42.7 120 2 6 3 44.184 88.369 0.452 2.87 8 13.8 6.0 121 1 2 5 44.267 88.533 0.453 2.87 8 1.0 0.0 122 1 8 2 44.32 88.641 0.454 2.87 8 24.9 19.7 123 4 3 0 44.466 88.932 0.455 2.86 4 24.8 9.8 124 0 6 4 44.931 89.862 0.458 2.83 4 17.2 4.6 125 3 4 3 44.98 89.961 0.459 2.83 8 34.4 37.2 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 8.996 17.993 4.926 179.5 21.6 21.9 5.6 2 1 1 0 10.521 21.042 4.21844 35.7 4.3 4.4 5.6 3 0 2 1 11.808 23.615 3.7643 601.5 72.4 73.2 5.6 4 1 0 1 12.199 24.398 3.64534 176.9 21.3 21.5 5.6 5 1 1 1 13.021 26.042 3.41881 123.4 14.8 15.0 5.6 6 1 2 0 13.14 26.28 3.38831 113.4 13.6 13.8 5.6 7 1 2 1 15.241 30.481 2.93025 46.0 5.5 5.6 5.6 8 0 0 2 15.306 30.612 2.918 155.4 18.7 18.8 5.6 9 1 3 0 16.666 33.331 2.68592 523.0 62.9 63.2 5.7 10 1 3 1 18.403 36.806 2.43991 683.3 82.2 82.2 5.7 11 1 1 2 18.722 37.444 2.39981 831.2 100.0 100.0 5.7 12 2 0 0 19.27 38.541 2.334 9.8 1.2 1.2 5.7 13 0 4 1 19.843 39.687 2.26919 199.1 24.0 23.9 5.7 14 1 2 2 20.388 40.776 2.21108 357.7 43.0 42.9 5.7 15 1 4 0 20.708 41.416 2.17837 245.6 29.5 29.4 5.7 16 2 1 1 21.342 42.684 2.11652 200.7 24.1 24.0 5.7 17 1 3 2 22.941 45.882 1.97619 56.2 6.8 6.7 5.7 18 2 3 0 23.884 47.768 1.90246 29.8 3.6 3.5 5.7 19 0 4 2 24.158 48.316 1.88215 17.6 2.1 2.1 5.7 20 2 0 2 25.0 49.999 1.82267 18.5 2.2 2.2 5.7 21 1 5 0 25.108 50.216 1.8153 58.1 7.0 6.9 5.8 22 1 1 3 25.851 51.703 1.76654 33.0 4.0 3.9 5.8 23 1 5 1 26.384 52.767 1.73338 43.3 5.2 5.1 5.8 24 2 2 2 26.783 53.566 1.70941 560.9 67.5 66.3 5.8 25 2 4 0 27.044 54.087 1.69416 147.9 17.8 17.5 5.8 26 1 2 3 27.167 54.334 1.68706 36.4 4.4 4.3 5.8 27 2 4 1 28.258 56.516 1.62699 110.2 13.3 13.0 5.8 28 2 3 2 28.904 57.807 1.59367 30.5 3.7 3.6 5.8 29 0 6 1 29.165 58.33 1.58063 106.9 12.9 12.6 5.8 30 1 3 3 29.269 58.538 1.57551 173.2 20.8 20.3 5.8 31 1 6 0 29.821 59.641 1.54897 9.6 1.2 1.1 5.8 32 1 5 2 29.982 59.965 1.54138 19.7 2.4 2.3 5.8 33 3 1 0 30.078 60.155 1.53695 28.4 3.4 3.3 5.8 34 0 4 3 30.303 60.606 1.5266 80.0 9.6 9.4 5.8 35 3 0 1 30.819 61.639 1.50348 20.6 2.5 2.4 5.8 36 3 1 1 31.216 62.432 1.48627 22.8 2.7 2.7 5.8 37 3 2 0 31.275 62.55 1.48374 24.1 2.9 2.8 5.8 38 2 1 3 31.424 62.847 1.47744 38.5 4.6 4.5 5.9 39 2 4 2 31.718 63.437 1.46512 41.8 5.0 4.9 5.9 40 0 0 4 31.867 63.734 1.459 298.1 35.9 34.7 5.9 41 3 2 1 32.389 64.778 1.43799 9.1 1.1 1.1 5.9 42 0 6 2 32.567 65.134 1.431 374.7 45.1 43.5 5.9 43 3 3 0 33.216 66.432 1.40615 21.1 2.5 2.4 5.9 44 0 2 4 33.41 66.819 1.39893 10.4 1.3 1.2 5.9 45 3 3 1 34.296 68.592 1.36703 93.2 11.2 10.8 5.9 46 3 1 2 34.503 69.005 1.35985 80.0 9.6 9.2 5.9 47 1 7 0 34.864 69.728 1.34751 84.8 10.2 9.8 5.9 48 1 5 3 35.477 70.954 1.3272 9.1 1.1 1.0 5.9 49 3 2 2 35.62 71.24 1.32258 162.5 19.5 18.7 5.9 50 3 4 0 35.842 71.684 1.31548 62.9 7.6 7.2 5.9 51 3 4 1 36.887 73.774 1.28328 41.0 4.9 4.7 6.0 52 1 3 4 36.928 73.856 1.28206 75.8 9.1 8.7 6.0 53 2 4 3 37.079 74.158 1.27759 14.9 1.8 1.7 6.0 54 0 6 3 37.871 75.742 1.25477 42.3 5.1 4.8 6.0 55 2 0 4 38.507 77.015 1.23717 18.1 2.2 2.1 6.0 56 2 1 4 38.866 77.732 1.22753 15.6 1.9 1.8 6.0 57 1 7 2 39.023 78.047 1.22337 9.2 1.1 1.0 6.0 58 3 5 0 39.108 78.216 1.22115 12.3 1.5 1.4 6.0 59 2 6 2 39.153 78.307 1.21996 19.6 2.4 2.2 6.0 60 3 0 3 39.34 78.679 1.21511 26.4 3.2 3.0 6.0 61 1 4 4 39.452 78.903 1.21222 30.4 3.7 3.4 6.0 62 0 8 1 39.736 79.473 1.20496 16.1 1.9 1.8 6.0 63 3 4 2 39.964 79.927 1.19925 16.2 1.9 1.8 6.0 64 2 5 3 40.311 80.622 1.19066 30.5 3.7 3.4 6.1 65 4 0 0 41.304 82.608 1.167 45.5 5.5 5.1 6.1 66 2 3 4 41.708 83.415 1.15774 12.4 1.5 1.4 6.1 67 3 3 3 42.526 85.051 1.1396 48.3 5.8 5.4 6.1 68 1 5 4 42.636 85.272 1.13722 29.1 3.5 3.2 6.1 69 0 2 5 42.704 85.408 1.13575 24.9 3.0 2.8 6.1 70 1 0 5 42.864 85.727 1.13234 12.9 1.6 1.4 6.1 71 3 5 2 43.141 86.281 1.12649 29.7 3.6 3.3 6.1 72 2 7 2 43.747 87.493 1.11397 31.7 3.8 3.5 6.2 73 3 6 1 44.0 88.0 1.10886 35.7 4.3 3.9 6.2 74 2 4 4 44.167 88.333 1.10554 48.7 5.9 5.4 6.2 75 1 8 2 44.32 88.641 1.1025 19.7 2.4 2.2 6.2 76 4 3 0 44.466 88.932 1.09963 9.8 1.2 1.1 6.2 77 3 4 3 44.98 89.961 1.08971 37.2 4.5 4.1 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) |