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 *** *********************** CADMOINDITE 1 [Cd(0.82)Fe(0.14)Zn(0.05)]In(2)S(4) Cubic F d3m Z = 8 Fd3m 25 .2 .1905 Ref.Str.: I.V. Chapligin et al. (2004) * ZVMO, N 4, 21-24 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.81 alpha = 90.0 b = 10.81 beta = 90.0 c = 10.81 gamma = 90.0 Unit cell volume (cub. angs.) = 1263.21 Molar volume ( cub.cm/mol.) = 95.11 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 Cd = 0.82, Fe = 0.14, Zn = 0.05 2 0.625 0.625 0.625 0.0 In = 1.00 3 0.385 0.385 0.385 0.0 S = 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 0.625 0.625 0.625 3 3 0.385 0.385 0.385 4 1 0.75 0.75 0.25 5 1 0.0 0.5 0.5 6 1 0.25 0.75 0.75 7 2 0.125 0.375 0.875 8 2 0.375 0.875 0.125 9 2 0.875 0.125 0.375 10 3 0.365 0.135 0.635 11 3 0.615 0.115 0.885 12 3 0.635 0.365 0.135 13 1 0.75 0.25 0.75 14 1 0.5 0.0 0.5 15 2 0.125 0.875 0.375 16 2 0.875 0.375 0.125 17 2 0.375 0.125 0.875 18 3 0.365 0.635 0.135 19 3 0.115 0.615 0.885 20 3 0.135 0.365 0.635 21 1 0.25 0.25 0.25 22 1 0.5 0.5 0.0 23 2 0.375 0.375 0.625 24 2 0.375 0.625 0.375 25 2 0.125 0.625 0.125 26 2 0.875 0.625 0.875 27 2 0.125 0.125 0.625 28 2 0.625 0.375 0.375 29 2 0.625 0.125 0.125 30 2 0.625 0.875 0.875 31 2 0.875 0.875 0.625 32 3 0.615 0.615 0.385 33 3 0.135 0.865 0.135 34 3 0.885 0.385 0.885 35 3 0.635 0.865 0.635 36 3 0.885 0.885 0.385 37 3 0.865 0.135 0.135 38 3 0.385 0.885 0.885 39 3 0.865 0.635 0.635 40 3 0.115 0.115 0.385 41 3 0.385 0.615 0.615 42 3 0.615 0.385 0.615 43 3 0.135 0.635 0.365 44 3 0.865 0.365 0.365 45 3 0.115 0.385 0.115 46 3 0.885 0.615 0.115 47 3 0.365 0.365 0.865 48 3 0.635 0.635 0.865 49 3 0.615 0.885 0.115 50 3 0.385 0.115 0.115 51 3 0.365 0.865 0.365 52 3 0.635 0.135 0.365 53 3 0.865 0.865 0.865 54 3 0.135 0.135 0.865 55 3 0.885 0.115 0.615 56 3 0.115 0.885 0.615 X-ray density (g/cm cub.) = 4.85 MU (1/cm) = 957.982 Mass attenuation coefficient (cm**2/g) = 197.609 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Cd ,Fe ,Zn 3.372 4 2.5277 3 2.5277 3 2.5277 3 2.5277 3 2 In 3.744 6 2.5989 3 2.5989 3 2.5989 3 2.5989 3 2.5989 3 2.5989 3 3 S 4.368 12 3.828 3 3.828 3 3.828 3 3.828 3 3.5162 3 4.1277 3 3.5162 3 3.5162 3 3.828 3 4.1277 3 4.1277 3 3.828 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 1 1 7.089 14.179 0.08 128.34 8 179.2 2067.0 2 2 2 0 11.627 23.254 0.131 46.35 12 323.2 3640.3 3 1 1 3 13.67 27.34 0.153 32.97 24 542.1 14569.9 4 2 2 2 14.291 28.581 0.16 30.0 8 277.0 1153.5 5 4 0 0 16.56 33.121 0.185 21.85 6 722.9 4293.6 6 3 3 1 18.095 36.191 0.202 18.01 24 58.9 93.9 7 4 2 0 18.582 37.165 0.207 16.99 24 0.0 0.0 8 2 2 4 20.431 40.862 0.227 13.77 24 268.6 1494.1 9 1 1 5 21.732 43.463 0.24 11.99 24 559.3 5641.6 10 3 3 3 21.732 43.463 0.24 11.99 8 395.5 940.3 11 4 4 0 23.771 47.543 0.262 9.79 12 1137.5 9525.8 12 5 3 1 24.933 49.866 0.274 8.78 48 132.1 460.8 13 4 4 2 25.311 50.623 0.278 8.49 24 19.1 4.7 14 6 2 0 26.786 53.573 0.293 7.46 24 232.2 605.0 15 3 3 5 27.856 55.713 0.303 6.82 24 435.6 1947.5 16 2 2 6 28.207 56.414 0.307 6.63 24 266.4 708.3 17 4 4 4 29.583 59.165 0.32 5.96 8 556.3 924.2 18 1 1 7 30.589 61.177 0.33 5.53 24 51.1 21.7 19 5 5 1 30.589 61.177 0.33 5.53 24 189.0 297.0 20 6 4 0 30.92 61.839 0.334 5.4 24 0.0 0.0 21 6 4 2 32.224 64.448 0.346 4.93 48 238.3 842.4 22 5 5 3 33.184 66.368 0.355 4.63 24 461.3 1481.7 23 7 3 1 33.184 66.368 0.355 4.63 48 334.3 1556.7 24 8 0 0 34.754 69.507 0.37 4.2 6 944.6 1410.7 25 3 3 7 35.68 71.36 0.379 3.99 24 12.6 0.9 26 4 4 6 35.986 71.973 0.381 3.92 24 15.4 1.4 27 8 2 0 35.986 71.973 0.381 3.92 24 0.0 0.0 28 2 2 8 37.202 74.404 0.392 3.68 24 213.5 252.5 29 6 6 0 37.202 74.404 0.392 3.68 12 245.8 167.3 30 5 5 5 38.104 76.209 0.401 3.53 8 494.0 431.5 31 7 5 1 38.104 76.209 0.401 3.53 48 369.7 1449.7 32 6 6 2 38.404 76.807 0.403 3.48 24 240.7 303.2 33 8 4 0 39.593 79.187 0.414 3.31 24 474.5 1120.0 34 1 1 9 40.479 80.959 0.421 3.2 24 166.8 133.8 35 7 5 3 40.479 80.959 0.421 3.2 48 51.2 25.2 36 8 4 2 40.774 81.548 0.424 3.16 48 30.4 8.8 37 6 6 4 41.947 83.894 0.434 3.04 24 163.9 123.0 38 9 3 1 42.823 85.647 0.441 2.97 48 409.9 1500.2 39 4 4 8 44.28 88.56 0.453 2.87 24 828.5 2960.1 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 1 1 7.089 14.179 6.24116 2067.0 14.2 14.3 5.6 2 2 2 0 11.627 23.254 3.82191 3640.3 25.0 25.1 5.6 3 1 1 3 13.67 27.34 3.25934 14569.9 100.0 100.0 5.6 4 2 2 2 14.291 28.581 3.12058 1153.5 7.9 7.9 5.6 5 4 0 0 16.56 33.121 2.7025 4293.6 29.5 29.3 5.6 6 2 2 4 20.431 40.862 2.20658 1494.1 10.3 10.1 5.7 7 1 1 5 21.732 43.463 2.08039 6581.9 45.2 44.5 5.7 8 4 4 0 23.771 47.543 1.91096 9525.8 65.4 64.1 5.7 9 5 3 1 24.933 49.866 1.82722 460.8 3.2 3.1 5.7 10 6 2 0 26.786 53.573 1.70921 605.0 4.2 4.0 5.8 11 3 3 5 27.856 55.713 1.64851 1947.5 13.4 13.0 5.8 12 2 2 6 28.207 56.414 1.62967 708.3 4.9 4.7 5.8 13 4 4 4 29.583 59.165 1.56029 924.2 6.3 6.1 5.8 14 5 5 1 30.589 61.177 1.5137 318.7 2.2 2.1 5.8 15 6 4 2 32.224 64.448 1.44455 842.4 5.8 5.5 5.9 16 7 3 1 33.184 66.368 1.40734 3038.5 20.9 19.9 5.9 17 8 0 0 34.754 69.507 1.35125 1410.7 9.7 9.2 5.9 18 2 2 8 37.202 74.404 1.27397 419.8 2.9 2.7 6.0 19 7 5 1 38.104 76.209 1.24823 1881.2 12.9 12.1 6.0 20 6 6 2 38.404 76.807 1.23999 303.2 2.1 1.9 6.0 21 8 4 0 39.593 79.187 1.20859 1120.0 7.7 7.2 6.0 22 1 1 9 40.479 80.959 1.18655 159.0 1.1 1.0 6.1 23 9 3 1 42.823 85.647 1.1332 1500.2 10.3 9.4 6.1 24 4 4 8 44.28 88.56 1.10329 2960.1 20.3 18.5 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) |