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 *** *********************** COFFINITE 1, t-zircon, f-thorite USiO(4) Tetragonal I 4(1)/amd Z = 4 I4(1)/amd 31 .3 .1992 Ref.Str.: Fuchs L.H., Gebert E. (1958) * Amer. Mineral., 43, 243-248 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.995 alpha = 90.0 b = 6.995 beta = 90.0 c = 6.263 gamma = 90.0 Unit cell volume (cub. angs.) = 306.45 Molar volume ( cub.cm/mol.) = 46.15 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 U = 1.00 2 0.0 0.0 0.5 0.0 Si = 1.00 3 0.0 0.18 0.347 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 0.0 0.0 0.5 3 3 0.0 0.18 0.347 4 3 0.18 0.0 0.653 5 3 0.0 0.82 0.347 6 3 0.82 0.0 0.653 7 1 0.5 0.0 0.75 8 1 0.5 0.5 0.5 9 1 0.0 0.5 0.25 10 2 0.5 0.0 0.25 11 2 0.5 0.5 0.0 12 2 0.0 0.5 0.75 13 3 0.32 0.0 0.097 14 3 0.5 0.32 0.847 15 3 0.18 0.5 0.597 16 3 0.5 0.18 0.403 17 3 0.32 0.5 0.153 18 3 0.0 0.32 0.903 19 3 0.68 0.0 0.097 20 3 0.5 0.68 0.847 21 3 0.82 0.5 0.597 22 3 0.5 0.82 0.403 23 3 0.68 0.5 0.153 24 3 0.0 0.68 0.903 X-ray density (g/cm cub.) = 7.15 MU (1/cm) = 1868.269 Mass attenuation coefficient (cm**2/g) = 261.198 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 U 2.88 8 2.5117 3 2.5117 3 2.5117 3 2.5117 3 2.3194 3 2.3194 3 2.3194 3 2.3194 3 2 Si 2.1 4 1.5823 3 1.5823 3 1.5823 3 1.5823 3 3 O 3.264 8 2.616 3 2.5182 3 2.616 3 3.0079 3 3.0079 3 2.9482 3 3.0079 3 3.0079 3 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 1 0 1 9.502 19.004 0.107 70.46 8 178.3 19091.0 2 2 0 0 12.723 25.446 0.143 38.37 4 371.8 22590.5 3 2 1 1 15.976 31.953 0.179 23.62 16 153.6 9487.7 4 1 1 2 16.926 33.851 0.189 20.84 8 318.0 17955.0 5 2 2 0 18.147 36.295 0.202 17.89 4 268.6 5500.3 6 2 0 2 19.279 38.558 0.214 15.66 8 66.8 595.3 7 3 0 1 20.641 41.281 0.229 13.46 8 216.2 5358.8 8 1 0 3 22.647 45.294 0.25 10.92 8 199.0 3683.8 9 3 2 1 24.56 49.121 0.27 9.09 16 191.8 5698.6 10 3 1 2 25.236 50.471 0.277 8.55 16 302.7 13342.5 11 4 0 0 26.134 52.268 0.286 7.89 4 320.8 3458.0 12 2 1 3 26.333 52.666 0.288 7.76 16 159.1 3346.6 13 4 1 1 28.06 56.12 0.305 6.71 16 139.4 2224.0 14 0 0 4 29.469 58.938 0.319 6.01 2 233.0 694.9 15 4 2 0 29.503 59.006 0.32 5.99 8 254.7 3313.6 16 3 0 3 29.686 59.372 0.321 5.91 8 140.8 998.6 17 4 0 2 30.298 60.597 0.327 5.65 8 33.8 55.1 18 3 3 2 31.87 63.74 0.343 5.05 8 291.9 3665.5 19 2 0 4 32.616 65.232 0.35 4.8 8 262.3 2816.3 20 3 2 3 32.821 65.641 0.352 4.74 16 113.0 1032.0 21 4 2 2 33.4 66.8 0.357 4.57 16 11.7 10.7 22 4 3 1 34.344 68.688 0.366 4.31 16 168.0 2072.3 23 5 0 1 34.344 68.688 0.366 4.31 8 126.4 586.5 24 2 2 4 35.61 71.22 0.378 4.0 8 286.5 2800.1 25 4 1 3 35.806 71.613 0.38 3.96 16 148.0 1478.5 26 3 1 4 37.066 74.131 0.391 3.71 16 22.6 32.3 27 5 2 1 37.274 74.548 0.393 3.67 16 116.1 842.9 28 5 1 2 37.808 75.615 0.398 3.58 16 244.6 3645.4 29 4 4 0 38.53 77.06 0.404 3.46 4 244.1 878.0 30 1 0 5 38.662 77.324 0.406 3.44 8 124.8 456.3 31 4 0 4 41.325 82.65 0.429 3.1 8 232.1 1423.9 32 6 0 0 41.354 82.708 0.429 3.1 4 288.5 1099.2 33 2 1 5 41.484 82.968 0.43 3.09 16 150.3 1189.1 34 4 3 3 41.513 83.026 0.43 3.08 16 112.1 660.5 35 5 0 3 41.513 83.026 0.43 3.08 8 160.2 674.6 36 6 1 1 42.924 85.847 0.442 2.96 16 125.6 795.2 37 5 3 2 43.44 86.881 0.446 2.92 16 242.3 2922.6 38 4 2 4 44.114 88.228 0.452 2.88 16 253.0 3138.5 39 6 2 0 44.143 88.286 0.452 2.88 8 244.6 1466.0 40 3 0 5 44.272 88.544 0.453 2.87 8 100.3 245.7 41 5 2 3 44.301 88.601 0.453 2.87 16 137.8 927.7 42 6 0 2 44.831 89.661 0.458 2.84 8 2.4 0.1 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 1 0 1 9.502 19.004 4.66602 19091.0 84.5 84.9 5.6 2 2 0 0 12.723 25.446 3.4975 22590.5 100.0 100.0 5.6 3 2 1 1 15.976 31.953 2.79858 9487.7 42.0 41.8 5.6 4 1 1 2 16.926 33.851 2.64582 17955.0 79.5 78.9 5.7 5 2 2 0 18.147 36.295 2.47311 5500.3 24.3 24.1 5.7 6 2 0 2 19.279 38.558 2.33301 595.3 2.6 2.6 5.7 7 3 0 1 20.641 41.281 2.18515 5358.8 23.7 23.4 5.7 8 1 0 3 22.647 45.294 2.00047 3683.8 16.3 16.0 5.7 9 3 2 1 24.56 49.121 1.85319 5698.6 25.2 24.7 5.7 10 3 1 2 25.236 50.471 1.80672 13342.5 59.1 57.6 5.8 11 4 0 0 26.134 52.268 1.74875 3458.0 15.3 14.9 5.8 12 2 1 3 26.333 52.666 1.73649 3346.6 14.8 14.4 5.8 13 4 1 1 28.06 56.12 1.63752 2224.0 9.8 9.5 5.8 14 0 0 4 29.469 58.938 1.56575 694.9 3.1 3.0 5.8 15 4 2 0 29.503 59.006 1.56413 3313.6 14.7 14.2 5.8 16 3 0 3 29.686 59.372 1.55534 998.6 4.4 4.3 5.8 17 3 3 2 31.87 63.74 1.45889 3665.5 16.2 15.5 5.9 18 2 0 4 32.616 65.232 1.42908 2816.3 12.5 11.9 5.9 19 3 2 3 32.821 65.641 1.42115 1032.0 4.6 4.4 5.9 20 4 3 1 34.344 68.688 1.36535 2658.8 11.8 11.2 5.9 21 2 2 4 35.61 71.22 1.32291 2800.1 12.4 11.7 5.9 22 4 1 3 35.806 71.613 1.31661 1478.5 6.5 6.2 5.9 23 5 2 1 37.274 74.548 1.27187 842.9 3.7 3.5 6.0 24 5 1 2 37.808 75.615 1.25655 3645.4 16.1 15.1 6.0 25 4 4 0 38.53 77.06 1.23655 878.0 3.9 3.6 6.0 26 1 0 5 38.662 77.324 1.23299 456.3 2.0 1.9 6.0 27 4 0 4 41.325 82.65 1.1665 2523.1 11.2 10.3 6.1 28 2 1 5 41.484 82.968 1.16284 2524.2 11.2 10.3 6.1 29 6 1 1 42.924 85.847 1.13106 795.2 3.5 3.2 6.1 30 5 3 2 43.44 86.881 1.12024 2922.6 12.9 11.8 6.1 31 4 2 4 44.114 88.228 1.10658 4604.5 20.4 18.5 6.2 32 5 2 3 44.301 88.601 1.10289 1173.3 5.2 4.7 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) |