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 *** *********************** FERROKESTERITE 1, from Cligga mine, England Cu(2)[Fe(0.66)Zn(33)]SnS(4) Tetragonal I 4(-) Z = 2 I4(-) 21 .6 .1999 Ref.Str.: Hall S.R., Szymanski J.T., Stewart J.M. (1978) * Canad. Mineral., 16, 131-137 Ref.Composition & Lattice: Rissin S.A., Owens A.R. (1989) * Canad. Miner., 27, 673-688 Reserv: The coordinates of atoms are from kesterite. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.433 alpha = 90.0 b = 5.433 beta = 90.0 c = 10.884 gamma = 90.0 Unit cell volume (cub. angs.) = 321.27 Molar volume ( cub.cm/mol.) = 96.76 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 Fe = 0.66, Zn = 0.33 2 0.5 0.5 0.0 0.0 Sn = 1.00 3 0.0 0.5 0.25 0.0 Cu = 1.00 4 0.5 0.0 0.25 0.0 Cu = 1.00 5 0.756 0.7566 0.8722 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 0.5 0.5 0.0 3 3 0.0 0.5 0.25 4 4 0.5 0.0 0.25 5 5 0.756 0.7566 0.8722 6 3 0.5 0.0 0.75 7 4 0.0 0.5 0.75 8 5 0.7566 0.244 0.1278 9 5 0.244 0.2434 0.8722 10 5 0.2434 0.756 0.1278 11 1 0.5 0.5 0.5 12 2 0.0 0.0 0.5 13 5 0.744 0.7434 0.3722 14 5 0.7434 0.256 0.6278 15 5 0.256 0.2566 0.3722 16 5 0.2566 0.744 0.6278 X-ray density (g/cm cub.) = 4.47 MU (1/cm) = 765.017 Mass attenuation coefficient (cm**2/g) = 171.182 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe ,Zn 3.18 4 2.3326 5 2.3326 5 2.3326 5 2.3326 5 2 Sn 3.408 4 2.411 5 2.411 5 2.411 5 2.411 5 3 Cu 3.36 4 2.335 5 2.335 5 2.335 5 2.335 5 4 Cu 3.36 4 2.3388 5 2.3388 5 2.3388 5 2.3388 5 5 S 4.368 12 3.8408 5 3.9364 5 3.7449 5 3.8475 5 3.8383 5 3.9385 5 3.8408 5 3.9364 5 3.8003 5 3.805 5 3.805 5 3.8003 5 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 0 0 2 9.46 18.92 0.092 71.11 2 28.6 112.9 2 1 0 1 10.603 21.206 0.103 56.16 8 39.8 689.1 3 1 1 0 13.464 26.927 0.13 34.05 4 28.9 110.4 4 1 1 2 16.559 33.118 0.159 21.85 8 255.5 11057.7 5 1 0 3 17.245 34.49 0.166 20.01 8 42.6 282.0 6 0 0 4 19.191 38.383 0.184 15.82 2 136.7 573.1 7 2 0 0 19.224 38.449 0.184 15.76 4 136.8 1142.5 8 2 0 2 21.593 43.186 0.206 12.16 8 24.3 55.6 9 1 2 1 22.16 44.32 0.211 11.47 8 40.5 145.9 10 2 1 1 22.16 44.32 0.211 11.47 8 40.1 142.9 11 1 1 4 23.755 47.51 0.225 9.8 8 20.2 31.0 12 1 0 5 26.274 52.548 0.247 7.8 8 38.0 87.2 13 1 2 3 26.3 52.599 0.248 7.78 8 33.6 68.2 14 2 1 3 26.3 52.599 0.248 7.78 8 34.1 70.1 15 2 0 4 27.728 55.456 0.26 6.9 8 285.3 4351.3 16 2 2 0 27.753 55.506 0.26 6.88 4 285.2 2169.0 17 0 0 6 29.544 59.087 0.276 5.98 2 23.3 6.3 18 2 2 2 29.592 59.183 0.276 5.95 8 12.7 7.4 19 3 0 1 30.046 60.092 0.28 5.75 8 40.8 74.1 20 1 3 0 31.374 62.748 0.291 5.23 4 13.8 3.9 21 3 1 0 31.374 62.748 0.291 5.23 4 13.9 3.9 22 1 1 6 33.045 66.089 0.305 4.67 8 208.4 1572.0 23 1 3 2 33.09 66.179 0.305 4.66 8 208.2 1565.4 24 3 1 2 33.09 66.179 0.305 4.66 8 208.2 1565.3 25 1 2 5 33.483 66.967 0.308 4.54 8 31.8 35.5 26 2 1 5 33.483 66.967 0.308 4.54 8 32.1 36.4 27 3 0 3 33.506 67.011 0.309 4.54 8 27.2 26.0 28 2 2 4 34.75 69.5 0.319 4.21 8 122.6 489.7 29 2 0 6 36.364 72.729 0.331 3.84 8 4.5 0.6 30 1 0 7 36.753 73.505 0.334 3.77 8 30.4 26.9 31 2 3 1 36.817 73.634 0.335 3.75 8 27.4 21.8 32 3 2 1 36.817 73.634 0.335 3.75 8 26.9 21.1 33 1 3 4 38.004 76.008 0.344 3.54 8 12.3 4.2 34 3 1 4 38.004 76.008 0.344 3.54 8 12.3 4.1 35 3 0 5 39.977 79.954 0.359 3.26 8 26.6 17.8 36 2 3 3 39.998 79.996 0.359 3.25 8 37.4 35.3 37 3 2 3 39.998 79.996 0.359 3.25 8 37.7 35.9 38 0 0 8 41.106 82.211 0.368 3.13 2 244.0 360.7 39 4 0 0 41.189 82.377 0.368 3.12 4 243.6 717.1 40 2 2 6 42.704 85.408 0.379 2.98 8 16.2 6.1 41 4 0 2 42.745 85.491 0.379 2.97 8 7.2 1.2 42 1 2 7 43.077 86.153 0.382 2.95 8 33.2 25.2 43 2 1 7 43.077 86.153 0.382 2.95 8 32.8 24.6 44 1 4 1 43.138 86.277 0.382 2.94 8 29.7 20.1 45 4 1 1 43.138 86.277 0.382 2.94 8 30.3 21.0 46 1 1 8 44.223 88.447 0.39 2.87 8 12.8 3.6 47 3 3 0 44.306 88.611 0.39 2.87 4 9.9 1.1 48 1 3 6 45.813 91.625 0.401 2.79 8 181.6 713.5 49 3 1 6 45.813 91.625 0.401 2.79 8 181.6 713.5 50 3 3 2 45.854 91.707 0.401 2.79 8 181.5 712.3 51 2 3 5 46.215 92.43 0.404 2.78 8 35.0 26.4 52 3 2 5 46.215 92.43 0.404 2.78 8 35.2 26.7 53 1 4 3 46.236 92.472 0.404 2.78 8 33.0 23.4 54 4 1 3 46.236 92.472 0.404 2.78 8 32.3 22.5 55 2 0 8 47.332 94.664 0.411 2.75 8 106.9 243.4 56 4 0 4 47.394 94.788 0.411 2.75 8 107.0 243.5 57 2 4 0 47.415 94.829 0.412 2.75 4 107.0 121.8 58 4 2 0 47.415 94.829 0.412 2.75 4 107.0 121.8 59 2 4 2 48.972 97.944 0.422 2.73 8 10.2 2.2 60 4 2 2 48.972 97.944 0.422 2.73 8 10.2 2.2 61 1 0 9 49.265 98.529 0.424 2.73 8 28.1 16.7 62 3 0 7 49.306 98.612 0.424 2.73 8 35.2 26.3 63 3 3 4 50.531 101.063 0.432 2.74 8 8.1 1.4 64 1 4 5 52.513 105.025 0.444 2.79 8 31.5 21.5 65 4 1 5 52.513 105.025 0.444 2.79 8 31.0 20.8 66 2 2 8 53.673 107.347 0.45 2.83 8 217.0 1033.7 67 2 4 4 53.738 107.476 0.451 2.83 8 216.8 1032.6 68 4 2 4 53.738 107.476 0.451 2.83 8 216.8 1032.6 69 0 0 10 55.267 110.533 0.459 2.92 2 3.1 0.1 70 4 0 6 55.354 110.709 0.46 2.92 8 13.2 4.0 71 1 2 9 55.708 111.417 0.462 2.95 8 30.1 20.7 72 2 1 9 55.708 111.417 0.462 2.95 8 29.9 20.4 73 2 3 7 55.753 111.505 0.462 2.95 8 23.3 12.4 74 3 2 7 55.753 111.505 0.462 2.95 8 22.9 12.0 75 3 4 1 55.819 111.638 0.462 2.95 8 34.1 26.6 76 4 3 1 55.819 111.638 0.462 2.95 8 33.6 25.8 77 5 0 1 55.819 111.638 0.462 2.95 8 20.4 9.5 78 1 3 8 56.995 113.99 0.469 3.04 8 10.5 2.6 79 3 1 8 56.995 113.99 0.469 3.04 8 10.5 2.6 80 1 5 0 57.085 114.169 0.469 3.05 4 7.5 0.7 81 5 1 0 57.085 114.169 0.469 3.05 4 7.3 0.6 82 1 1 10 58.667 117.333 0.477 3.19 8 162.5 653.5 83 3 3 6 58.759 117.518 0.478 3.2 8 162.5 654.8 84 1 5 2 58.806 117.611 0.478 3.21 8 162.3 654.3 85 5 1 2 58.806 117.611 0.478 3.21 8 162.3 654.3 86 3 4 3 59.238 118.476 0.48 3.25 8 23.3 13.7 87 4 3 3 59.238 118.476 0.48 3.25 8 24.1 14.6 88 5 0 3 59.238 118.476 0.48 3.25 8 36.3 33.2 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 0 0 2 9.46 18.92 5.442 112.9 1.0 1.0 5.6 2 1 0 1 10.603 21.206 4.86103 689.1 6.2 6.3 5.6 3 1 1 2 16.559 33.118 3.13847 11057.7 100.0 100.0 5.6 4 1 0 3 17.245 34.49 3.01714 282.0 2.6 2.5 5.7 5 0 0 4 19.191 38.383 2.721 573.1 5.2 5.2 5.7 6 2 0 0 19.224 38.449 2.7165 1142.5 10.3 10.3 5.7 7 1 2 1 22.16 44.32 2.37134 288.8 2.6 2.6 5.7 8 1 0 5 26.274 52.548 2.02065 225.6 2.0 2.0 5.8 9 2 0 4 27.728 55.456 1.92244 6520.3 59.0 57.5 5.8 10 1 1 6 33.045 66.089 1.64033 1572.0 14.2 13.7 5.9 11 1 3 2 33.09 66.179 1.63836 3130.7 28.3 27.2 5.9 12 2 2 4 34.75 69.5 1.56924 489.7 4.4 4.2 5.9 13 0 0 8 41.106 82.211 1.3605 360.7 3.3 3.0 6.1 14 4 0 0 41.189 82.377 1.35825 717.1 6.5 6.0 6.1 15 3 1 6 45.813 91.625 1.24739 1427.0 12.9 11.7 6.2 16 3 3 2 45.854 91.707 1.24652 712.3 6.4 5.8 6.2 17 2 0 8 47.332 94.664 1.21646 243.4 2.2 2.0 6.3 18 4 0 4 47.394 94.788 1.21526 487.0 4.4 4.0 6.3 19 2 2 8 53.673 107.347 1.11023 1033.7 9.3 8.0 6.6 20 2 4 4 53.738 107.476 1.10931 2065.3 18.7 16.0 6.6 21 1 1 10 58.667 117.333 1.04718 653.5 5.9 4.8 7.0 22 3 3 6 58.759 117.518 1.04616 654.8 5.9 4.8 7.0 23 5 1 2 58.806 117.611 1.04565 1308.6 11.8 9.6 7.0 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) |