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 *** *********************** ZHANGPEISHANITE 1, t-matlockite, syn BaFCl Tetragonal * P4/nmm Z = 2 *P4/nmm 23 .12 .9 Ref.Str.: Sauvage M. (1974) * Acta Cryst., B30, 2786-2787 R: See U(ij) in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.3939 alpha = 90.0 b = 4.3939 beta = 90.0 c = 7.2248 gamma = 90.0 Unit cell volume (cub. angs.) = 139.48 Molar volume ( cub.cm/mol.) = 42.01 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.25 0.25 0.2049 0.0 Ba = 1.00 2 0.75 0.25 0.0 0.0 F = 1.00 3 0.25 0.25 0.6472 0.0 Cl = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.25 0.25 0.2049 2 2 0.75 0.25 0.0 3 3 0.25 0.25 0.6472 4 2 0.25 0.75 0.0 5 1 0.75 0.75 0.7951 6 3 0.75 0.75 0.3528 X-ray density (g/cm cub.) = 4.56 MU (1/cm) = 1175.619 Mass attenuation coefficient (cm**2/g) = 257.529 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ba 3.828 9 2.6492 2 2.6492 2 3.1955 3 2.6492 2 2.6492 2 3.2856 3 3.2856 3 3.2856 3 3.2856 3 2 F 3.768 8 3.365 3 3.365 3 3.107 2 3.107 2 3.107 2 3.107 2 3.365 3 3.365 3 3 Cl 4.344 8 3.365 2 3.365 2 3.365 2 3.365 2 3.7653 3 3.7653 3 3.7653 3 3.7653 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 0 0 1 6.12 12.241 0.069 172.98 2 26.7 1264.0 2 1 0 1 11.84 23.68 0.133 44.62 8 68.4 8574.8 3 0 0 2 12.312 24.624 0.138 41.11 2 72.2 2200.6 4 1 1 0 14.355 28.709 0.161 29.71 4 104.1 6617.9 5 1 1 1 15.657 31.314 0.175 24.67 8 5.1 26.4 6 1 0 2 16.024 32.049 0.179 23.46 8 73.0 5144.4 7 0 0 3 18.654 37.308 0.208 16.84 2 28.5 140.2 8 1 1 2 19.087 38.174 0.212 16.01 8 91.6 5522.2 9 2 0 0 20.525 41.05 0.228 13.63 4 119.0 3966.2 10 1 0 3 21.392 42.783 0.237 12.42 8 62.3 1982.1 11 2 0 1 21.498 42.996 0.238 12.28 8 21.5 234.4 12 1 1 3 23.871 47.742 0.263 9.7 8 50.7 1026.1 13 2 1 1 23.969 47.937 0.264 9.61 16 58.6 2712.5 14 2 0 2 24.228 48.455 0.266 9.38 8 60.8 1424.3 15 0 0 4 25.243 50.487 0.277 8.54 2 26.0 59.5 16 2 1 2 26.503 53.005 0.29 7.64 16 60.3 2281.9 17 1 0 4 27.457 54.915 0.299 7.05 8 78.3 1779.1 18 2 0 3 28.332 56.665 0.308 6.57 8 27.2 199.4 19 1 1 4 29.557 59.114 0.32 5.97 8 4.8 5.6 20 2 2 0 29.725 59.451 0.322 5.89 4 101.2 1241.9 21 2 1 3 30.393 60.786 0.328 5.61 16 54.2 1353.7 22 2 2 1 30.476 60.952 0.329 5.57 8 18.1 74.8 23 0 0 5 32.214 64.428 0.346 4.93 2 79.8 323.2 24 3 0 1 32.454 64.907 0.348 4.86 8 52.4 548.1 25 2 2 2 32.666 65.333 0.35 4.79 8 55.0 594.8 26 2 0 4 33.51 67.021 0.358 4.53 8 22.5 94.1 27 3 1 0 33.667 67.334 0.36 4.49 8 78.2 1130.1 28 1 0 5 34.136 68.273 0.364 4.36 8 28.4 144.4 29 3 1 1 34.369 68.739 0.366 4.3 16 0.2 0.0 30 3 0 2 34.576 69.153 0.368 4.25 8 53.7 503.2 31 2 1 4 35.398 70.796 0.376 4.05 16 70.3 1648.3 32 1 1 5 36.009 72.018 0.382 3.92 8 59.5 570.0 33 2 2 3 36.161 72.322 0.383 3.89 8 25.7 105.7 34 3 1 2 36.439 72.878 0.386 3.83 16 68.9 1493.8 35 3 0 3 37.991 75.983 0.4 3.55 8 49.2 353.3 36 2 0 5 39.646 79.293 0.414 3.3 8 72.2 706.6 37 0 0 6 39.769 79.538 0.415 3.28 2 28.1 26.7 38 3 1 3 39.793 79.587 0.415 3.28 16 39.7 425.2 39 3 2 1 39.867 79.734 0.416 3.27 16 47.9 618.1 40 2 2 4 40.845 81.69 0.425 3.16 8 19.8 50.9 41 2 1 5 41.429 82.858 0.43 3.09 16 26.1 173.7 42 1 0 6 41.551 83.101 0.431 3.08 8 51.1 331.3 43 3 2 2 41.842 83.683 0.433 3.05 16 49.4 613.7 44 3 0 4 42.617 85.235 0.44 2.98 8 64.9 516.4 45 1 1 6 43.319 86.638 0.445 2.93 8 13.3 21.2 46 3 1 4 44.381 88.762 0.454 2.86 16 5.5 7.1 47 4 0 0 44.526 89.051 0.455 2.85 4 83.5 409.5 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 1 6.12 12.241 7.2248 1264.0 14.7 14.9 5.6 2 1 0 1 11.84 23.68 3.75414 8574.8 100.0 100.0 5.6 3 0 0 2 12.312 24.624 3.6124 2200.6 25.7 25.6 5.6 4 1 1 0 14.355 28.709 3.10696 6617.9 77.2 76.9 5.6 5 1 0 2 16.024 32.049 2.79042 5144.4 60.0 59.6 5.6 6 0 0 3 18.654 37.308 2.40827 140.2 1.6 1.6 5.7 7 1 1 2 19.087 38.174 2.35555 5522.2 64.4 63.6 5.7 8 2 0 0 20.525 41.05 2.19695 3966.2 46.3 45.6 5.7 9 1 0 3 21.392 42.783 2.11186 1982.1 23.1 22.7 5.7 10 2 0 1 21.498 42.996 2.10192 234.4 2.7 2.7 5.7 11 1 1 3 23.871 47.742 1.90342 1026.1 12.0 11.7 5.7 12 2 1 1 23.969 47.937 1.89613 2712.5 31.6 30.9 5.7 13 2 0 2 24.228 48.455 1.87707 1424.3 16.6 16.2 5.7 14 2 1 2 26.503 53.005 1.72616 2281.9 26.6 25.9 5.8 15 1 0 4 27.457 54.915 1.67056 1779.1 20.7 20.1 5.8 16 2 0 3 28.332 56.665 1.62305 199.4 2.3 2.2 5.8 17 2 2 0 29.725 59.451 1.55348 1241.9 14.5 13.9 5.8 18 2 1 3 30.393 60.786 1.5225 1353.7 15.8 15.2 5.8 19 0 0 5 32.214 64.428 1.44496 323.2 3.8 3.6 5.9 20 3 0 1 32.454 64.907 1.43543 548.1 6.4 6.1 5.9 21 2 2 2 32.666 65.333 1.42711 594.8 6.9 6.6 5.9 22 2 0 4 33.51 67.021 1.39521 94.1 1.1 1.0 5.9 23 3 1 0 33.667 67.334 1.38947 1130.1 13.2 12.5 5.9 24 1 0 5 34.136 68.273 1.37264 144.4 1.7 1.6 5.9 25 3 0 2 34.576 69.153 1.35731 503.2 5.9 5.6 5.9 26 2 1 4 35.398 70.796 1.32978 1648.3 19.2 18.2 5.9 27 1 1 5 36.009 72.018 1.3102 570.0 6.6 6.3 5.9 28 2 2 3 36.161 72.322 1.30544 105.7 1.2 1.2 5.9 29 3 1 2 36.439 72.878 1.29685 1493.8 17.4 16.4 6.0 30 3 0 3 37.991 75.983 1.25138 353.3 4.1 3.9 6.0 31 2 0 5 39.646 79.293 1.20725 706.6 8.2 7.7 6.0 32 3 1 3 39.793 79.587 1.20352 451.9 5.3 4.9 6.0 33 3 2 1 39.867 79.734 1.20167 618.1 7.2 6.7 6.0 34 2 1 5 41.429 82.858 1.16411 173.7 2.0 1.9 6.1 35 1 0 6 41.551 83.101 1.16131 331.3 3.9 3.6 6.1 36 3 2 2 41.842 83.683 1.15471 613.7 7.2 6.6 6.1 37 3 0 4 42.617 85.235 1.13762 516.4 6.0 5.5 6.1 38 4 0 0 44.526 89.051 1.09847 409.5 4.8 4.3 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) |