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 53, t-olivine, Co-Mg-analogue Co(2)SiO(4) Orthorhombic P bnm Z = 4 R =0.0493 4 .11 .1997 Ref.Str.: Muller-Sommer M., Hocd R., Kirfel A. (1997) * Phys. Chem. Minerals, 24, 17-23 Reserv: In original - olivine[39]. D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.7814 alpha = 90.0 b = 10.2924 beta = 90.0 c = 6.0007 gamma = 90.0 Unit cell volume (cub. angs.) = 295.31 Molar volume ( cub.cm/mol.) = 44.47 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 0.0 Co = 0.93, Mg = 0.07 2 0.9891 0.2767 0.25 0.0 Co = 0.82, Mg = 0.18 3 0.4318 0.0949 0.25 0.0 Si = 1.00 4 0.7534 0.0873 0.25 0.0 O = 1.00 5 0.2223 0.45 0.25 0.0 O = 1.00 6 0.2929 0.1641 0.0384 0.0 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 0.9891 0.2767 0.25 3 3 0.4318 0.0949 0.25 4 4 0.7534 0.0873 0.25 5 5 0.2223 0.45 0.25 6 6 0.2929 0.1641 0.0384 7 2 0.0109 0.7233 0.75 8 3 0.5682 0.9051 0.75 9 4 0.2466 0.9127 0.75 10 5 0.7777 0.55 0.75 11 6 0.7071 0.8359 0.9616 12 1 0.0 0.0 0.5 13 6 0.7071 0.8359 0.5384 14 6 0.2929 0.1641 0.4616 15 1 0.5 0.5 0.0 16 2 0.5109 0.7767 0.25 17 3 0.0682 0.5949 0.25 18 4 0.7466 0.5873 0.25 19 5 0.2777 0.95 0.25 20 6 0.2071 0.6641 0.0384 21 2 0.4891 0.2233 0.75 22 3 0.9318 0.4051 0.75 23 4 0.2534 0.4127 0.75 24 5 0.7223 0.05 0.75 25 6 0.7929 0.3359 0.9616 26 1 0.5 0.5 0.5 27 6 0.7929 0.3359 0.5384 28 6 0.2071 0.6641 0.4616 X-ray density (g/cm cub.) = 4.53 MU (1/cm) = 234.351 Mass attenuation coefficient (cm**2/g) = 51.778 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Co ,Mg 2.568 6 2.1091 4 2.2061 6 2.1091 4 2.2061 6 2.0684 5 2.0684 5 2 Co ,Mg 2.568 6 2.2517 4 2.1035 5 2.2506 6 2.2506 6 2.0607 6 2.0607 6 3 Si 2.1 4 1.5397 4 1.6002 6 1.6002 6 1.6635 5 4 O 3.264 12 2.9818 6 2.6618 6 3.1208 6 3.1208 6 2.9818 6 2.6618 6 2.8778 5 2.6778 5 3.0285 5 3.0285 5 3.0948 6 3.0948 6 5 O 3.264 10 3.2226 6 3.2226 6 2.8778 4 2.6778 4 2.5443 6 3.0285 4 3.0285 4 2.9308 6 2.9308 6 2.5443 6 6 O 3.264 10 2.6618 4 2.9818 4 3.2226 5 3.1208 4 2.5395 6 2.5443 5 3.0948 4 2.9308 5 3.0091 6 3.0091 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 10.009 20.019 0.097 63.29 2 39.1 222.2 2 1 1 0 11.904 23.808 0.115 44.12 4 31.6 202.4 3 0 2 1 13.237 26.473 0.128 35.29 4 34.1 187.7 4 1 0 1 13.839 27.678 0.134 32.12 4 24.9 91.1 5 1 1 1 14.744 29.487 0.142 28.06 8 57.8 860.2 6 1 2 0 14.795 29.589 0.143 27.86 4 24.9 79.1 7 1 2 1 17.198 34.396 0.165 20.13 8 14.6 39.3 8 0 0 2 17.345 34.689 0.167 19.76 2 41.0 76.0 9 1 3 0 18.716 37.433 0.179 16.72 4 139.5 1493.3 10 0 2 2 20.187 40.374 0.193 14.14 4 91.2 539.3 11 0 4 0 20.342 40.684 0.194 13.9 2 81.2 210.4 12 1 3 1 20.721 41.442 0.198 13.34 8 97.0 1151.8 13 1 1 2 21.255 42.51 0.203 12.6 8 120.1 1666.1 14 2 0 0 21.971 43.943 0.209 11.7 2 98.2 258.9 15 0 4 1 22.224 44.448 0.211 11.4 4 60.3 189.8 16 2 1 0 22.588 45.176 0.215 10.99 4 43.0 93.3 17 1 2 2 23.112 46.224 0.219 10.43 8 47.0 211.2 18 1 4 0 23.251 46.502 0.221 10.29 4 63.2 188.8 19 2 1 1 24.331 48.662 0.23 9.29 8 31.2 83.1 20 2 2 0 24.365 48.729 0.231 9.26 4 10.7 4.8 21 1 4 1 24.959 49.917 0.236 8.76 8 2.0 0.3 22 1 3 2 25.976 51.952 0.245 8.0 8 45.8 153.9 23 2 2 1 26.018 52.035 0.245 7.97 8 14.7 15.7 24 2 3 0 27.131 54.261 0.255 7.25 4 14.3 6.8 25 0 4 2 27.255 54.509 0.256 7.17 4 32.3 34.3 26 1 5 0 28.235 56.469 0.264 6.62 4 49.2 73.3 27 2 0 2 28.58 57.161 0.267 6.44 4 9.2 2.5 28 2 3 1 28.67 57.34 0.268 6.39 8 2.1 0.3 29 0 2 3 28.67 57.341 0.268 6.39 4 5.7 1.0 30 1 0 3 28.995 57.99 0.271 6.23 4 13.5 5.2 31 2 1 2 29.092 58.185 0.272 6.19 8 8.0 3.7 32 1 1 3 29.502 59.005 0.275 5.99 8 54.2 161.5 33 1 4 2 29.649 59.297 0.277 5.93 8 1.1 0.1 34 1 5 1 29.736 59.473 0.277 5.89 8 44.3 105.9 35 2 2 2 30.596 61.193 0.285 5.53 8 156.1 1235.5 36 2 4 0 30.711 61.422 0.285 5.48 4 125.8 397.5 37 1 2 3 30.994 61.988 0.288 5.37 8 25.4 31.7 38 0 6 0 31.428 62.856 0.291 5.21 2 16.3 3.2 39 2 4 1 32.142 64.283 0.297 4.96 8 61.0 169.4 40 0 6 1 32.841 65.683 0.303 4.73 4 85.6 159.1 41 2 3 2 33.012 66.025 0.305 4.68 8 12.2 6.4 42 1 3 3 33.394 66.788 0.308 4.57 8 80.6 272.5 43 1 6 0 33.64 67.28 0.31 4.5 4 17.5 6.4 44 1 5 2 33.999 67.998 0.313 4.4 8 80.6 262.1 45 0 4 3 34.499 68.999 0.317 4.27 4 75.2 110.7 46 3 1 0 34.604 69.208 0.317 4.24 4 66.5 86.0 47 2 5 0 34.988 69.976 0.321 4.15 4 9.7 1.8 48 1 6 1 35.007 70.014 0.321 4.14 8 7.7 2.2 49 3 0 1 35.498 70.995 0.325 4.03 4 15.2 4.3 50 3 1 1 35.954 71.908 0.328 3.93 8 54.6 107.6 51 3 2 0 35.981 71.961 0.328 3.92 4 35.0 22.0 52 2 1 3 36.121 72.242 0.33 3.89 8 18.6 12.3 53 2 4 2 36.253 72.506 0.331 3.87 8 41.2 60.2 54 2 5 1 36.332 72.664 0.331 3.85 8 28.6 29.0 55 0 0 4 36.601 73.202 0.333 3.8 2 201.3 352.7 56 1 4 3 36.619 73.238 0.333 3.79 8 10.8 4.0 57 0 6 2 36.915 73.831 0.336 3.74 4 168.6 487.0 58 3 2 1 37.31 74.62 0.339 3.66 8 21.1 15.0 59 2 2 3 37.474 74.949 0.34 3.63 8 9.4 2.9 60 3 3 0 38.23 76.459 0.346 3.51 4 75.7 92.2 61 0 2 4 38.393 76.786 0.347 3.48 4 29.3 13.7 62 1 6 2 38.983 77.967 0.352 3.39 8 10.7 3.6 63 1 1 4 39.117 78.234 0.353 3.37 8 25.0 19.3 64 1 7 0 39.527 79.055 0.356 3.32 4 125.0 237.8 65 3 3 1 39.532 79.065 0.356 3.32 8 63.5 122.7 66 2 3 3 39.694 79.388 0.357 3.29 8 10.7 3.5 67 3 1 2 39.896 79.792 0.359 3.27 8 80.7 195.4 68 2 6 0 39.924 79.848 0.359 3.26 4 7.1 0.8 69 2 5 2 40.261 80.522 0.361 3.22 8 15.5 7.1 70 1 2 4 40.437 80.875 0.363 3.2 8 6.2 1.1 71 1 5 3 40.616 81.231 0.364 3.18 8 31.3 28.5 72 1 7 1 40.819 81.638 0.365 3.16 8 2.3 0.2 73 3 2 2 41.21 82.42 0.368 3.12 8 63.2 114.2 74 2 6 1 41.213 82.425 0.368 3.12 8 40.7 47.3 75 3 4 0 41.311 82.623 0.369 3.11 4 49.4 34.7 76 3 4 1 42.592 85.183 0.378 2.99 8 38.0 39.5 77 1 3 4 42.618 85.235 0.378 2.98 8 93.5 239.6 78 2 4 3 42.751 85.502 0.379 2.97 8 35.9 35.2 79 3 3 2 43.384 86.767 0.384 2.93 8 11.0 3.3 80 0 6 3 43.387 86.773 0.384 2.93 4 70.4 66.5 81 0 4 4 43.644 87.288 0.386 2.91 4 67.6 60.9 82 0 8 0 44.046 88.093 0.389 2.88 2 48.0 15.2 83 1 7 2 44.653 89.306 0.393 2.85 8 9.8 2.5 84 2 0 4 44.741 89.482 0.393 2.84 4 93.1 113.1 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 0 2 0 10.009 20.019 5.1462 222.2 13.3 13.6 5.6 2 1 1 0 11.904 23.808 4.33632 202.4 12.1 12.3 5.6 3 0 2 1 13.237 26.473 3.9064 187.7 11.3 11.4 5.6 4 1 0 1 13.839 27.678 3.73946 91.1 5.5 5.5 5.6 5 1 1 1 14.744 29.487 3.51468 860.2 51.6 52.3 5.6 6 1 2 0 14.795 29.589 3.50283 79.1 4.7 4.8 5.6 7 1 2 1 17.198 34.396 3.02514 39.3 2.4 2.4 5.7 8 0 0 2 17.345 34.689 3.00035 76.0 4.6 4.6 5.7 9 1 3 0 18.716 37.433 2.78747 1493.3 89.6 90.1 5.7 10 0 2 2 20.187 40.374 2.59199 539.3 32.4 32.4 5.7 11 0 4 0 20.342 40.684 2.5731 210.4 12.6 12.6 5.7 12 1 3 1 20.721 41.442 2.52803 1151.8 69.1 69.2 5.7 13 1 1 2 21.255 42.51 2.46732 1666.1 100.0 100.0 5.7 14 2 0 0 21.971 43.943 2.3907 258.9 15.5 15.5 5.7 15 0 4 1 22.224 44.448 2.36486 189.8 11.4 11.4 5.7 16 2 1 0 22.588 45.176 2.3287 93.3 5.6 5.6 5.7 17 1 2 2 23.112 46.224 2.2787 211.2 12.7 12.6 5.7 18 1 4 0 23.251 46.502 2.26584 188.8 11.3 11.3 5.7 19 2 1 1 24.331 48.662 2.17096 83.1 5.0 5.0 5.7 20 1 3 2 25.976 51.952 2.04216 153.9 9.2 9.1 5.8 21 0 4 2 27.255 54.509 1.9532 34.3 2.1 2.0 5.8 22 1 5 0 28.235 56.469 1.89071 73.3 4.4 4.3 5.8 23 1 1 3 29.502 59.005 1.81631 161.5 9.7 9.5 5.8 24 1 5 1 29.736 59.473 1.80331 105.9 6.4 6.2 5.8 25 2 2 2 30.596 61.193 1.75734 1235.5 74.2 72.4 5.8 26 2 4 0 30.711 61.422 1.75142 397.5 23.9 23.3 5.8 27 1 2 3 30.994 61.988 1.73698 31.7 1.9 1.9 5.8 28 2 4 1 32.142 64.283 1.68127 169.4 10.2 9.9 5.9 29 0 6 1 32.841 65.683 1.64933 159.1 9.5 9.3 5.9 30 1 3 3 33.394 66.788 1.62512 272.5 16.4 15.8 5.9 31 1 5 2 33.999 67.998 1.59959 262.1 15.7 15.2 5.9 32 0 4 3 34.499 68.999 1.57921 110.7 6.6 6.4 5.9 33 3 1 0 34.604 69.208 1.57503 86.0 5.2 5.0 5.9 34 3 1 1 35.954 71.908 1.52343 129.6 7.8 7.5 5.9 35 2 4 2 36.253 72.506 1.51257 60.2 3.6 3.5 5.9 36 2 5 1 36.332 72.664 1.50973 29.0 1.7 1.7 6.0 37 0 0 4 36.601 73.202 1.50017 356.7 21.4 20.5 6.0 38 0 6 2 36.915 73.831 1.48919 487.0 29.2 27.9 6.0 39 3 3 0 38.23 76.459 1.44544 92.2 5.5 5.3 6.0 40 1 1 4 39.117 78.234 1.41773 19.3 1.2 1.1 6.0 41 1 7 0 39.527 79.055 1.40539 360.6 21.6 20.5 6.0 42 3 1 2 39.896 79.792 1.39456 196.2 11.8 11.1 6.0 43 1 5 3 40.616 81.231 1.37402 28.5 1.7 1.6 6.1 44 3 2 2 41.21 82.42 1.35767 161.6 9.7 9.1 6.1 45 3 4 0 41.311 82.623 1.35493 34.7 2.1 2.0 6.1 46 1 3 4 42.618 85.235 1.32101 279.1 16.8 15.6 6.1 47 2 4 3 42.751 85.502 1.31768 35.2 2.1 2.0 6.1 48 0 6 3 43.387 86.773 1.30213 69.8 4.2 3.9 6.1 49 0 4 4 43.644 87.288 1.29599 60.9 3.7 3.4 6.2 50 2 0 4 44.741 89.482 1.27071 113.1 6.8 6.3 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) |