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 *** *********************** FLUOCERITE-(CE) 2, td-fluocerite, syn, s-fluocerite CeF(3) Hexagonal P 3(-)c1 Z = 6 P3(-)c1 25 .12 .17 Ref.Str.: Cheetham A.K., Fender B.E.F., Fuess H., Wright A.F. (1976) * Acta Cryst., B32, 94-97 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.131 alpha = 90.0 b = 7.131 beta = 90.0 c = 7.286 gamma = 120.0 Unit cell volume (cub. angs.) = 320.86 Molar volume ( cub.cm/mol.) = 32.21 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.6607 0.0 0.25 0.29 Ce = 1.00 2 0.3659 0.054 0.0824 1.17 F = 1.00 3 0.3333 0.6667 0.1871 1.01 F = 1.00 4 0.0 0.0 0.25 1.6 F = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.6607 0.0 0.25 2 2 0.3659 0.054 0.0824 3 3 0.3333 0.6667 0.1871 4 4 0.0 0.0 0.25 5 1 0.0 0.6607 0.25 6 1 0.3393 0.3393 0.25 7 2 0.946 0.3119 0.0824 8 2 0.6881 0.6341 0.0824 9 1 0.6607 0.6607 0.75 10 2 0.3659 0.3119 0.5824 11 3 0.3333 0.6667 0.6871 12 4 0.0 0.0 0.75 13 1 0.0 0.3393 0.75 14 1 0.3393 0.0 0.75 15 2 0.946 0.6341 0.5824 16 2 0.6881 0.054 0.5824 17 2 0.6341 0.946 0.9176 18 3 0.6667 0.3333 0.8129 19 2 0.054 0.6881 0.9176 20 2 0.3119 0.3659 0.9176 21 2 0.6341 0.6881 0.4176 22 3 0.6667 0.3333 0.3129 23 2 0.054 0.3659 0.4176 24 2 0.3119 0.946 0.4176 X-ray density (g/cm cub.) = 6.12 MU (1/cm) = 1560.036 Mass attenuation coefficient (cm**2/g) = 254.964 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ce 2.82 9 2.6207 2 2.4002 3 2.4195 4 2.4601 2 2.4447 2 2.4447 2 2.4601 2 2.4002 3 2.6208 2 2 F 3.192 8 2.761 3 2.7281 4 2.6769 2 2.855 3 2.719 2 2.7191 2 2.6676 3 2.5317 2 3 F 3.192 9 2.761 2 2.7611 2 2.7612 2 2.855 2 2.855 2 2.855 2 2.6676 2 2.6676 2 2.6675 2 4 F 3.192 6 2.7281 2 2.7281 2 2.7281 2 2.7281 2 2.7281 2 2.7281 2 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 0 7.165 14.33 0.081 125.6 6 10.2 76.9 2 0 0 2 12.207 24.414 0.137 41.86 2 278.5 6307.8 3 1 1 0 12.476 24.953 0.14 39.98 6 139.3 4524.6 4 1 1 1 13.917 27.834 0.156 31.74 12 208.1 16019.5 5 1 0 -2 14.211 28.421 0.159 30.36 6 5.5 5.4 6 1 0 2 14.211 28.421 0.159 30.36 6 4.8 4.1 7 2 0 0 14.445 28.891 0.162 29.31 6 10.7 19.5 8 1 1 2 17.595 35.19 0.196 19.15 12 82.0 1501.5 9 2 0 -2 19.087 38.175 0.212 16.01 6 50.5 238.3 10 2 0 2 19.087 38.175 0.212 16.01 6 19.8 36.6 11 2 1 0 19.269 38.538 0.214 15.68 12 9.2 15.5 12 2 1 -1 20.275 40.55 0.225 14.0 12 36.5 217.0 13 2 1 1 20.275 40.55 0.225 14.0 12 14.2 33.0 14 3 0 0 21.974 43.948 0.243 11.69 6 328.2 7341.5 15 1 1 3 22.566 45.132 0.249 11.01 12 261.8 8798.8 16 2 1 -2 23.075 46.149 0.254 10.47 12 17.0 35.4 17 2 1 2 23.075 46.149 0.254 10.47 12 20.8 52.7 18 0 0 4 25.017 50.033 0.274 8.72 2 212.5 764.5 19 3 0 -2 25.455 50.909 0.279 8.38 6 228.1 2541.1 20 3 0 2 25.455 50.909 0.279 8.38 6 232.2 2632.2 21 2 2 0 25.599 51.199 0.28 8.27 6 105.9 540.2 22 1 0 -4 26.161 52.322 0.286 7.87 6 20.2 18.7 23 1 0 4 26.161 52.322 0.286 7.87 6 31.3 44.9 24 2 2 1 26.412 52.824 0.289 7.7 12 178.7 2866.5 25 3 1 0 26.726 53.451 0.292 7.5 12 15.0 19.6 26 2 1 -3 27.239 54.478 0.297 7.18 12 16.5 22.9 27 2 1 3 27.239 54.478 0.297 7.18 12 17.3 25.2 28 3 1 -1 27.515 55.029 0.3 7.02 12 0.8 0.1 29 3 1 1 27.515 55.029 0.3 7.02 12 32.0 83.7 30 1 1 4 28.351 56.702 0.308 6.56 12 89.4 611.5 31 2 2 2 28.753 57.506 0.312 6.35 12 77.6 445.7 32 2 0 -4 29.405 58.81 0.319 6.04 6 19.5 13.4 33 2 0 4 29.405 58.81 0.319 6.04 6 17.0 10.2 34 3 1 -2 29.798 59.596 0.323 5.86 12 13.0 11.5 35 3 1 2 29.798 59.596 0.323 5.86 12 4.0 1.1 36 4 0 0 29.928 59.857 0.324 5.8 6 30.8 32.1 37 2 2 3 32.411 64.821 0.348 4.87 12 204.0 2363.2 38 2 1 -4 32.439 64.879 0.348 4.86 12 2.5 0.4 39 2 1 4 32.439 64.879 0.348 4.86 12 16.9 16.2 40 4 0 -2 32.811 65.622 0.352 4.74 6 4.1 0.5 41 4 0 2 32.811 65.622 0.352 4.74 6 22.7 14.3 42 3 2 0 32.935 65.869 0.353 4.7 12 14.2 11.1 43 3 1 -3 33.388 66.776 0.357 4.57 12 6.9 2.6 44 3 1 3 33.388 66.776 0.357 4.57 12 6.4 2.2 45 3 2 -1 33.633 67.265 0.36 4.5 12 19.4 19.7 46 3 2 1 33.633 67.265 0.36 4.5 12 9.8 5.1 47 3 0 -4 34.379 68.758 0.367 4.3 6 191.5 918.7 48 3 0 4 34.379 68.758 0.367 4.3 6 188.5 890.2 49 1 1 5 34.823 69.646 0.371 4.19 12 153.9 1156.5 50 4 1 0 34.86 69.721 0.371 4.18 12 86.2 362.2 51 4 1 -1 35.54 71.081 0.377 4.02 12 163.1 1246.7 52 4 1 1 35.54 71.081 0.377 4.02 12 156.4 1145.3 53 3 2 -2 35.686 71.373 0.379 3.99 12 7.0 2.3 54 3 2 2 35.686 71.373 0.379 3.99 12 41.0 78.1 55 2 2 4 37.199 74.397 0.392 3.68 12 82.6 293.1 56 4 1 -2 37.549 75.097 0.396 3.62 12 73.1 225.7 57 4 1 2 37.549 75.097 0.396 3.62 12 76.7 248.4 58 3 1 -4 38.12 76.24 0.401 3.52 12 19.2 15.2 59 3 1 4 38.12 76.24 0.401 3.52 12 26.3 28.4 60 2 1 -5 38.547 77.094 0.404 3.46 12 4.1 0.7 61 2 1 5 38.547 77.094 0.404 3.46 12 21.8 19.2 62 5 0 0 38.583 77.166 0.405 3.45 6 13.6 3.7 63 3 2 -3 39.008 78.016 0.409 3.39 12 19.0 14.2 64 3 2 3 39.008 78.016 0.409 3.39 12 19.5 15.0 65 0 0 6 39.37 78.74 0.412 3.34 2 219.4 312.1 66 1 0 -6 40.276 80.552 0.42 3.22 6 2.4 0.1 67 1 0 6 40.276 80.552 0.42 3.22 6 11.8 2.6 68 3 3 0 40.399 80.799 0.421 3.21 6 211.5 835.7 69 4 1 -3 40.82 81.639 0.424 3.16 12 171.3 1080.6 70 4 1 3 40.82 81.639 0.424 3.16 12 171.5 1082.0 71 4 0 -4 40.846 81.691 0.425 3.15 6 33.7 20.8 72 4 0 4 40.846 81.691 0.425 3.15 6 22.7 9.5 73 3 3 1 41.047 82.094 0.426 3.13 12 1.2 0.1 74 5 0 -2 41.187 82.373 0.427 3.12 6 47.3 40.7 75 5 0 2 41.187 82.373 0.427 3.12 6 3.0 0.2 76 4 2 0 41.3 82.6 0.428 3.11 12 4.1 0.6 77 4 2 -1 41.945 83.89 0.434 3.04 12 5.5 1.1 78 4 2 1 41.945 83.89 0.434 3.04 12 36.5 47.4 79 1 1 6 42.075 84.15 0.435 3.03 12 108.1 412.6 80 2 0 -6 42.97 85.94 0.442 2.96 6 23.5 9.5 81 2 0 6 42.97 85.94 0.442 2.96 6 9.2 1.5 82 3 3 2 42.979 85.958 0.443 2.96 12 182.4 1145.9 83 2 2 5 43.057 86.113 0.443 2.95 12 143.0 703.0 84 3 2 -4 43.534 87.067 0.447 2.92 12 21.4 15.5 85 3 2 4 43.534 87.067 0.447 2.92 12 16.2 8.9 86 4 2 -2 43.872 87.743 0.45 2.89 12 3.1 0.3 87 4 2 2 43.872 87.743 0.45 2.89 12 13.7 6.3 88 3 1 -5 43.949 87.899 0.45 2.89 12 21.1 14.9 89 3 1 5 43.949 87.899 0.45 2.89 12 3.6 0.4 90 5 1 0 43.984 87.969 0.451 2.89 12 14.3 6.9 91 5 1 -1 44.625 89.25 0.456 2.85 12 31.0 31.9 92 5 1 1 44.625 89.25 0.456 2.85 12 1.6 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 0 0 2 12.207 24.414 3.643 6307.8 39.4 39.5 5.6 2 1 1 0 12.476 24.953 3.5655 4524.6 28.2 28.3 5.6 3 1 1 1 13.917 27.834 3.20259 16019.5 100.0 100.0 5.6 4 1 1 2 17.595 35.19 2.54815 1501.5 9.4 9.3 5.7 5 2 0 2 19.087 38.175 2.35551 274.8 1.7 1.7 5.7 6 2 1 1 20.275 40.55 2.22288 250.0 1.6 1.5 5.7 7 3 0 0 21.974 43.948 2.05854 7341.5 45.8 45.1 5.7 8 1 1 3 22.566 45.132 2.00725 8798.8 54.9 54.0 5.7 9 0 0 4 25.017 50.033 1.8215 764.5 4.8 4.7 5.7 10 3 0 2 25.455 50.909 1.79221 5173.3 32.3 31.6 5.8 11 2 2 0 25.599 51.199 1.78275 540.2 3.4 3.3 5.8 12 2 2 1 26.412 52.824 1.73167 2866.5 17.9 17.4 5.8 13 1 1 4 28.351 56.702 1.62209 611.5 3.8 3.7 5.8 14 2 2 2 28.753 57.506 1.60129 445.7 2.8 2.7 5.8 15 2 2 3 32.411 64.821 1.43713 2379.7 14.9 14.2 5.9 16 3 0 4 34.379 68.758 1.36414 1809.0 11.3 10.7 5.9 17 1 1 5 34.823 69.646 1.34889 1156.5 7.2 6.9 5.9 18 4 1 0 34.86 69.721 1.34763 362.2 2.3 2.1 5.9 19 4 1 1 35.54 71.081 1.32516 2392.0 14.9 14.2 5.9 20 2 2 4 37.199 74.397 1.27407 293.1 1.8 1.7 6.0 21 4 1 2 37.549 75.097 1.26392 474.2 3.0 2.8 6.0 22 0 0 6 39.37 78.74 1.21433 312.1 1.9 1.8 6.0 23 3 3 0 40.399 80.799 1.1885 835.7 5.2 4.8 6.1 24 4 1 3 40.82 81.639 1.17838 2192.9 13.7 12.7 6.1 25 1 1 6 42.075 84.15 1.14949 412.6 2.6 2.4 6.1 26 3 3 2 42.979 85.958 1.12989 1156.8 7.2 6.6 6.1 27 2 2 5 43.057 86.113 1.12825 703.0 4.4 4.0 6.1 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) |