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 *** *********************** KALININITE 6, at 7.19 GPa, f-sulphospinelides, g-kalininite ZnCr(2)S(4) Cubic * Fd3m Z = 8 *Fd3m 24 .8 .1907 Ref.Str.: Wittlinger J., Werner S., Schulz H. (1997) * Phys. Chem. Minerals, 24, 597-600 Reserv: See U(ij) in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.7738 alpha = 90.0 b = 9.7738 beta = 90.0 c = 9.7738 gamma = 90.0 Unit cell volume (cub. angs.) = 933.66 Molar volume ( cub.cm/mol.) = 70.3 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.125 0.125 0.125 0.0 Zn = 1.00 2 0.5 0.5 0.5 0.0 Cr = 1.00 3 0.259 0.259 0.259 0.0 S = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.125 0.125 0.125 2 2 0.5 0.5 0.5 3 3 0.259 0.259 0.259 4 1 0.875 0.875 0.875 5 3 0.741 0.741 0.741 6 1 0.375 0.875 0.375 7 1 0.625 0.125 0.625 8 1 0.375 0.375 0.875 9 2 0.0 0.25 0.75 10 2 0.25 0.75 0.0 11 2 0.75 0.0 0.25 12 3 0.241 0.009 0.509 13 3 0.491 0.991 0.759 14 3 0.509 0.241 0.009 15 1 0.625 0.625 0.125 16 1 0.875 0.375 0.375 17 1 0.125 0.625 0.625 18 3 0.759 0.491 0.991 19 3 0.009 0.509 0.241 20 3 0.991 0.759 0.491 21 2 0.0 0.75 0.25 22 2 0.75 0.25 0.0 23 2 0.25 0.0 0.75 24 3 0.241 0.509 0.009 25 3 0.991 0.491 0.759 26 3 0.009 0.241 0.509 27 3 0.759 0.991 0.491 28 3 0.509 0.009 0.241 29 3 0.491 0.759 0.991 30 2 0.25 0.25 0.5 31 2 0.25 0.5 0.25 32 2 0.0 0.5 0.0 33 2 0.75 0.5 0.75 34 2 0.0 0.0 0.5 35 2 0.5 0.25 0.25 36 2 0.5 0.0 0.0 37 2 0.5 0.75 0.75 38 2 0.75 0.75 0.5 39 3 0.491 0.491 0.259 40 3 0.009 0.741 0.009 41 3 0.759 0.259 0.759 42 3 0.509 0.741 0.509 43 3 0.759 0.759 0.259 44 3 0.741 0.009 0.009 45 3 0.259 0.759 0.759 46 3 0.741 0.509 0.509 47 3 0.991 0.991 0.259 48 3 0.009 0.009 0.741 49 3 0.491 0.259 0.491 50 3 0.241 0.741 0.241 51 3 0.991 0.259 0.991 52 3 0.241 0.241 0.741 53 3 0.259 0.491 0.491 54 3 0.741 0.241 0.241 55 3 0.259 0.991 0.991 56 3 0.509 0.509 0.741 X-ray density (g/cm cub.) = 4.23 MU (1/cm) = 811.618 Mass attenuation coefficient (cm**2/g) = 191.731 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Zn 3.18 4 2.2684 3 2.2684 3 2.2684 3 2.2684 3 2 Cr 3.18 6 2.3588 3 2.3588 3 2.3588 3 2.3588 3 2.3588 3 2.3588 3 3 S 4.368 12 3.46 3 3.46 3 3.46 3 3.46 3 3.46 3 3.46 3 3.2068 3 3.7044 3 3.2068 3 3.7044 3 3.2068 3 3.7044 3 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 1 1 1 9.12 18.241 0.089 76.67 8 56.5 224.7 2 2 2 0 15.002 30.003 0.145 27.04 12 215.7 1731.8 3 3 1 0 16.822 33.644 0.162 21.12 24 0.0 0.0 4 1 1 3 17.669 35.339 0.17 18.97 24 287.1 4306.5 5 2 2 2 18.483 36.966 0.177 17.19 8 63.9 64.4 6 4 0 0 21.473 42.946 0.205 12.32 6 439.5 1637.2 7 3 3 1 23.51 47.02 0.223 10.04 24 39.3 42.6 8 2 2 4 26.637 53.274 0.251 7.56 24 175.7 642.5 9 1 1 5 28.394 56.788 0.266 6.54 24 312.0 1751.3 10 3 3 3 28.394 56.788 0.266 6.54 8 175.9 185.6 11 4 4 0 31.178 62.355 0.289 5.3 12 693.2 3506.1 12 5 3 0 32.251 64.502 0.298 4.92 24 0.0 0.0 13 5 3 1 32.78 65.56 0.303 4.75 48 25.8 17.4 14 4 4 2 33.305 66.61 0.307 4.59 24 14.3 2.6 15 6 2 0 35.366 70.732 0.324 4.06 24 148.9 247.9 16 3 3 5 36.878 73.756 0.335 3.74 24 216.2 481.6 17 2 2 6 37.376 74.753 0.339 3.65 24 32.4 10.5 18 4 4 4 39.349 78.698 0.354 3.34 8 309.6 293.8 19 7 1 0 40.325 80.649 0.362 3.21 24 0.0 0.0 20 1 1 7 40.81 81.62 0.365 3.16 24 37.0 11.9 21 5 5 1 40.81 81.62 0.365 3.16 24 77.6 52.4 22 6 4 2 43.223 86.447 0.383 2.94 48 153.1 379.0 23 5 5 3 44.664 89.328 0.393 2.85 24 244.5 468.4 24 7 3 1 44.664 89.328 0.393 2.85 48 138.1 298.9 25 8 0 0 47.065 94.13 0.409 2.75 6 552.8 579.2 26 3 3 7 48.512 97.023 0.419 2.73 24 86.1 55.7 27 4 4 6 48.996 97.992 0.422 2.73 24 11.6 1.0 28 2 2 8 50.945 101.89 0.434 2.74 24 133.8 135.2 29 6 6 0 50.945 101.89 0.434 2.74 12 157.8 94.1 30 7 5 0 51.929 103.859 0.44 2.77 24 0.0 0.0 31 5 5 5 52.425 104.849 0.443 2.78 8 276.2 194.8 32 7 5 1 52.425 104.849 0.443 2.78 48 173.1 458.9 33 6 6 2 52.922 105.845 0.446 2.8 24 31.5 7.6 34 8 4 0 54.939 109.879 0.458 2.9 24 256.3 524.2 35 1 1 9 56.486 112.972 0.466 3.0 24 67.3 37.4 36 7 5 3 56.486 112.972 0.466 3.0 48 29.3 14.2 37 8 4 2 57.009 114.019 0.469 3.04 48 22.7 8.6 38 6 6 4 59.148 118.297 0.48 3.24 24 95.9 82.0 39 9 3 0 60.25 120.5 0.485 3.36 24 0.0 0.0 40 9 3 1 60.81 121.62 0.488 3.43 48 210.1 833.5 41 4 4 8 63.724 127.448 0.501 3.85 24 470.4 2344.4 42 3 3 9 65.585 131.169 0.509 4.18 24 21.1 5.1 43 5 5 7 65.585 131.169 0.509 4.18 24 11.4 1.5 44 7 7 1 65.585 131.169 0.509 4.18 24 73.5 62.1 45 8 6 2 68.953 137.906 0.522 4.96 48 104.6 298.7 46 10 2 0 68.953 137.906 0.522 4.96 24 125.3 214.2 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 1 9.12 18.241 5.64291 224.7 5.2 5.3 5.6 2 2 2 0 15.002 30.003 3.45556 1731.8 40.2 40.4 5.6 3 1 1 3 17.669 35.339 2.94691 4306.5 100.0 100.0 5.7 4 2 2 2 18.483 36.966 2.82145 64.4 1.5 1.5 5.7 5 4 0 0 21.473 42.946 2.44345 1637.2 38.0 37.7 5.7 6 2 2 4 26.637 53.274 1.99507 642.5 14.9 14.6 5.8 7 1 1 5 28.394 56.788 1.88097 1936.9 45.0 43.9 5.8 8 4 4 0 31.178 62.355 1.72778 3506.1 81.4 78.8 5.8 9 6 2 0 35.366 70.732 1.54537 247.9 5.8 5.5 5.9 10 3 3 5 36.878 73.756 1.49049 481.6 11.2 10.6 6.0 11 4 4 4 39.349 78.698 1.41073 293.8 6.8 6.4 6.0 12 5 5 1 40.81 81.62 1.36861 64.3 1.5 1.4 6.1 13 6 4 2 43.223 86.447 1.30608 379.0 8.8 8.1 6.1 14 5 5 3 44.664 89.328 1.27244 767.3 17.8 16.3 6.2 15 8 0 0 47.065 94.13 1.22173 579.2 13.4 12.1 6.3 16 3 3 7 48.512 97.023 1.19406 55.7 1.3 1.2 6.3 17 2 2 8 50.945 101.89 1.15185 229.3 5.3 4.7 6.5 18 7 5 1 52.425 104.849 1.12858 653.8 15.2 13.2 6.5 19 8 4 0 54.939 109.879 1.09274 524.2 12.2 10.3 6.7 20 1 1 9 56.486 112.972 1.07281 51.7 1.2 1.0 6.8 21 6 6 4 59.148 118.297 1.04189 82.0 1.9 1.5 7.0 22 9 3 1 60.81 121.62 1.02457 833.5 19.4 15.3 7.2 23 4 4 8 63.724 127.448 0.99753 2344.4 54.4 41.0 7.5 24 7 7 1 65.585 131.169 0.9823 68.8 1.6 1.2 7.8 25 8 6 2 68.953 137.906 0.9584 512.8 11.9 8.0 8.4 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) |