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 3, at 0.001 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 = 9.9736 alpha = 90.0 b = 9.9736 beta = 90.0 c = 9.9736 gamma = 90.0 Unit cell volume (cub. angs.) = 992.1 Molar volume ( cub.cm/mol.) = 74.7 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 0.2596 0.2596 0.2596 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 0.2596 0.2596 0.2596 4 1 0.875 0.875 0.875 5 3 0.7404 0.7404 0.7404 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 0.2404 0.0096 0.5096 13 3 0.4904 0.9904 0.7596 14 3 0.5096 0.2404 0.0096 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 0.7596 0.4904 0.9904 19 3 0.0096 0.5096 0.2404 20 3 0.9904 0.7596 0.4904 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 0.2404 0.5096 0.0096 25 3 0.9904 0.4904 0.7596 26 3 0.0096 0.2404 0.5096 27 3 0.7596 0.9904 0.4904 28 3 0.5096 0.0096 0.2404 29 3 0.4904 0.7596 0.9904 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 0.4904 0.4904 0.2596 40 3 0.0096 0.7404 0.0096 41 3 0.7596 0.2596 0.7596 42 3 0.5096 0.7404 0.5096 43 3 0.7596 0.7596 0.2596 44 3 0.7404 0.0096 0.0096 45 3 0.2596 0.7596 0.7596 46 3 0.7404 0.5096 0.5096 47 3 0.9904 0.9904 0.2596 48 3 0.0096 0.0096 0.7404 49 3 0.4904 0.2596 0.4904 50 3 0.2404 0.7404 0.2404 51 3 0.9904 0.2596 0.9904 52 3 0.2404 0.2404 0.7404 53 3 0.2596 0.4904 0.4904 54 3 0.7404 0.2404 0.2404 55 3 0.2596 0.9904 0.9904 56 3 0.5096 0.5096 0.7404 X-ray density (g/cm cub.) = 3.98 MU (1/cm) = 763.811 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 2.3248 3 2.3248 3 2.3248 3 2.3248 3 2 Cr 3.18 6 2.4017 3 2.4017 3 2.4017 3 2.4017 3 2.4017 3 2.4017 3 3 S 4.368 12 3.5314 3 3.5314 3 3.5314 3 3.5314 3 3.5314 3 3.5314 3 3.256 3 3.7964 3 3.256 3 3.7964 3 3.256 3 3.7964 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 8.936 17.872 0.087 79.95 8 59.3 228.8 2 2 2 0 14.694 29.389 0.142 28.26 12 217.3 1627.1 3 3 1 0 16.475 32.951 0.159 22.1 24 0.0 0.0 4 1 1 3 17.304 34.608 0.166 19.86 24 288.0 4015.2 5 2 2 2 18.1 36.199 0.174 18.0 8 64.2 60.4 6 4 0 0 21.022 42.045 0.201 12.92 6 442.7 1543.3 7 3 3 1 23.012 46.023 0.219 10.54 24 42.3 45.9 8 2 2 4 26.063 52.125 0.246 7.94 24 176.6 603.9 9 1 1 5 27.775 55.551 0.26 6.87 24 318.8 1702.1 10 3 3 3 27.775 55.551 0.26 6.87 8 172.9 166.8 11 4 4 0 30.486 60.971 0.284 5.57 12 698.7 3315.5 12 5 3 0 31.529 63.059 0.292 5.17 24 0.0 0.0 13 5 3 1 32.044 64.088 0.297 4.99 48 27.8 18.8 14 4 4 2 32.554 65.108 0.301 4.82 24 16.3 3.1 15 6 2 0 34.555 69.111 0.317 4.25 24 149.2 231.0 16 3 3 5 36.022 72.043 0.329 3.91 24 218.9 457.4 17 2 2 6 36.505 73.009 0.333 3.82 24 29.3 8.0 18 4 4 4 38.414 76.828 0.347 3.48 8 310.7 272.8 19 7 1 0 39.357 78.714 0.354 3.34 24 0.0 0.0 20 1 1 7 39.826 79.653 0.358 3.28 24 39.5 12.5 21 5 5 1 39.826 79.653 0.358 3.28 24 83.0 55.1 22 6 4 2 42.154 84.308 0.375 3.02 48 156.3 360.5 23 5 5 3 43.54 87.081 0.385 2.91 24 250.2 445.0 24 7 3 1 43.54 87.081 0.385 2.91 48 137.0 267.0 25 8 0 0 45.845 91.691 0.401 2.79 6 556.8 527.6 26 3 3 7 47.23 94.46 0.41 2.75 24 91.7 56.3 27 4 4 6 47.693 95.385 0.413 2.74 24 13.2 1.2 28 2 2 8 49.551 99.102 0.425 2.73 24 136.2 123.5 29 6 6 0 49.551 99.102 0.425 2.73 12 163.6 89.0 30 7 5 0 50.487 100.974 0.431 2.74 24 0.0 0.0 31 5 5 5 50.957 101.914 0.434 2.74 8 285.4 181.7 32 7 5 1 50.957 101.914 0.434 2.74 48 175.2 410.9 33 6 6 2 51.429 102.858 0.437 2.75 24 27.0 4.9 34 8 4 0 53.336 106.671 0.448 2.82 24 255.5 448.5 35 1 1 9 54.79 109.581 0.457 2.89 24 71.8 36.4 36 7 5 3 54.79 109.581 0.457 2.89 48 30.9 13.4 37 8 4 2 55.281 110.562 0.459 2.92 48 25.8 9.4 38 6 6 4 57.278 114.555 0.47 3.07 24 94.6 66.9 39 9 3 0 58.299 116.599 0.476 3.16 24 0.0 0.0 40 9 3 1 58.817 117.634 0.478 3.21 48 215.9 729.2 41 4 4 8 61.487 122.974 0.491 3.52 24 473.3 1920.9 42 3 3 9 63.168 126.336 0.499 3.76 24 23.1 4.9 43 5 5 7 63.168 126.336 0.499 3.76 24 11.3 1.2 44 7 7 1 63.168 126.336 0.499 3.76 24 77.9 55.6 45 8 6 2 66.147 132.295 0.511 4.3 48 105.8 234.3 46 10 2 0 66.147 132.295 0.511 4.3 24 129.2 174.8 47 7 7 3 68.077 136.154 0.519 4.73 24 58.1 38.9 48 9 5 1 68.077 136.154 0.519 4.73 48 247.1 1408.3 49 2 2 10 68.75 137.501 0.521 4.9 24 20.9 5.2 50 6 6 6 68.75 137.501 0.521 4.9 8 22.2 2.0 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 8.936 17.872 5.75826 228.8 5.7 5.8 5.6 2 2 2 0 14.694 29.389 3.5262 1627.1 40.5 40.7 5.6 3 1 1 3 17.304 34.608 3.00715 4015.2 100.0 100.0 5.7 4 2 2 2 18.1 36.199 2.87913 60.4 1.5 1.5 5.7 5 4 0 0 21.022 42.045 2.4934 1543.3 38.4 38.2 5.7 6 3 3 1 23.012 46.023 2.2881 45.9 1.1 1.1 5.7 7 2 2 4 26.063 52.125 2.03585 603.9 15.0 14.8 5.8 8 1 1 5 27.775 55.551 1.91942 1868.9 46.5 45.5 5.8 9 4 4 0 30.486 60.971 1.7631 3315.5 82.6 80.1 5.8 10 6 2 0 34.555 69.111 1.57696 231.0 5.8 5.5 5.9 11 3 3 5 36.022 72.043 1.52096 457.4 11.4 10.8 5.9 12 4 4 4 38.414 76.828 1.43957 272.8 6.8 6.4 6.0 13 5 5 1 39.826 79.653 1.39658 67.6 1.7 1.6 6.0 14 6 4 2 42.154 84.308 1.33278 360.5 9.0 8.3 6.1 15 5 5 3 43.54 87.081 1.29845 712.0 17.7 16.3 6.1 16 8 0 0 45.845 91.691 1.2467 527.6 13.1 11.9 6.2 17 3 3 7 47.23 94.46 1.21847 56.3 1.4 1.3 6.3 18 2 2 8 49.551 99.102 1.1754 212.5 5.3 4.7 6.4 19 7 5 1 50.957 101.914 1.15165 592.7 14.8 12.9 6.5 20 8 4 0 53.336 106.671 1.11508 448.5 11.2 9.6 6.6 21 1 1 9 54.79 109.581 1.09474 49.8 1.2 1.1 6.7 22 6 6 4 57.278 114.555 1.06319 66.9 1.7 1.4 6.9 23 9 3 1 58.817 117.634 1.04552 729.2 18.2 14.7 7.0 24 4 4 8 61.487 122.974 1.01793 1920.9 47.8 37.4 7.2 25 7 7 1 63.168 126.336 1.00238 61.7 1.5 1.2 7.4 26 8 6 2 66.147 132.295 0.97799 409.1 10.2 7.3 7.9 27 9 5 1 68.077 136.154 0.96418 1447.2 36.0 24.8 8.2 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) |