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 *** *********************** ROSIAITE 1 PbSb(2)O(6) Hexagonal P 3(-)1m Z = 1 R =0.033 NR =1508 15 .12 .1997 Ref.Str.: Basso R., Luchetti G., Zefiro L., Palenzona A. (1996) * Eur. J. Mineral., 8, 487-492 Reserv: D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.295 alpha = 90.0 b = 5.295 beta = 90.0 c = 5.372 gamma = 120.0 Unit cell volume (cub. angs.) = 130.44 Molar volume ( cub.cm/mol.) = 78.57 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 1.33 Pb = 1.00 2 0.3333 0.6667 0.5 0.95 Sb = 1.00 3 0.377 0.0 0.2965 1.36 O = 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 0.3333 0.6667 0.5 3 3 0.377 0.0 0.2965 4 3 0.0 0.377 0.2965 5 3 0.623 0.623 0.2965 6 2 0.6667 0.3333 0.5 7 3 0.623 0.0 0.7035 8 3 0.0 0.623 0.7035 9 3 0.377 0.377 0.7035 X-ray density (g/cm cub.) = 6.96 MU (1/cm) = 1462.522 Mass attenuation coefficient (cm**2/g) = 210.208 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Pb 3.144 6 2.5538 3 2.5538 3 2.5538 3 2.5538 3 2.5538 3 2.5538 3 2 Sb 2.712 6 1.9887 3 1.9889 3 1.9892 3 1.9889 3 1.9887 3 1.9891 3 3 O 3.264 7 2.8778 3 2.8778 3 2.8778 3 2.8778 3 2.545 3 2.9606 3 2.9606 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 8.244 16.488 0.093 94.33 2 34.2 1294.8 2 1 0 0 9.67 19.341 0.109 67.96 6 19.1 871.3 3 1 0 1 12.759 25.518 0.143 38.14 12 112.6 34079.3 4 0 0 2 16.665 33.33 0.186 21.55 2 115.2 3359.7 5 1 1 0 16.915 33.829 0.189 20.87 6 127.0 11861.4 6 1 1 -1 18.927 37.854 0.211 16.31 6 11.2 72.4 7 1 1 1 18.927 37.854 0.211 16.31 6 36.3 756.6 8 1 0 2 19.412 38.823 0.216 15.43 12 25.2 692.1 9 2 0 0 19.631 39.261 0.218 15.05 6 32.0 543.5 10 2 0 1 21.425 42.849 0.237 12.38 12 91.1 7246.1 11 1 1 -2 24.112 48.224 0.265 9.48 6 122.4 5006.2 12 1 1 2 24.112 48.224 0.265 9.48 6 144.6 6991.0 13 0 0 3 25.478 50.956 0.279 8.36 2 3.7 1.3 14 2 0 2 26.213 52.426 0.287 7.84 12 11.9 78.9 15 2 1 0 26.387 52.773 0.288 7.72 12 18.6 188.3 16 1 0 3 27.503 55.006 0.3 7.03 12 80.5 3213.8 17 2 1 -1 27.839 55.678 0.303 6.83 12 75.2 2729.6 18 2 1 1 27.839 55.678 0.303 6.83 12 89.6 3868.8 19 3 0 0 30.261 60.521 0.327 5.66 6 124.5 3096.5 20 1 1 -3 31.286 62.573 0.337 5.26 6 29.8 164.7 21 1 1 3 31.286 62.573 0.337 5.26 6 10.4 20.2 22 3 0 1 31.597 63.193 0.34 5.15 12 17.5 110.9 23 2 1 -2 31.933 63.865 0.343 5.03 12 20.0 142.4 24 2 1 2 31.933 63.865 0.343 5.03 12 13.0 60.0 25 2 0 3 33.08 66.16 0.354 4.66 12 78.7 2035.9 26 0 0 4 34.998 69.997 0.372 4.15 2 105.3 540.8 27 3 0 2 35.438 70.876 0.376 4.04 12 87.4 2178.2 28 2 2 0 35.584 71.167 0.378 4.01 6 92.6 1213.7 29 1 0 4 36.701 73.403 0.388 3.78 12 13.8 51.1 30 2 2 -1 36.82 73.639 0.389 3.75 6 20.4 55.1 31 2 2 1 36.82 73.639 0.389 3.75 6 1.2 0.2 32 3 1 0 37.276 74.552 0.393 3.67 12 9.3 22.2 33 2 1 -3 38.208 76.415 0.401 3.51 12 69.7 1203.1 34 2 1 3 38.208 76.415 0.401 3.51 12 63.2 989.8 35 3 1 -1 38.491 76.982 0.404 3.47 12 74.5 1355.7 36 3 1 1 38.491 76.982 0.404 3.47 12 60.7 901.4 37 1 1 -4 40.025 80.051 0.417 3.25 6 97.0 1078.8 38 1 1 4 40.025 80.051 0.417 3.25 6 76.7 674.7 39 2 2 -2 40.445 80.89 0.421 3.2 6 97.1 1064.5 40 2 2 2 40.445 80.89 0.421 3.2 6 87.4 861.4 41 3 0 3 41.496 82.991 0.43 3.09 12 3.5 2.6 42 2 0 4 41.659 83.319 0.431 3.07 12 14.9 47.8 43 3 1 -2 42.076 84.152 0.435 3.03 12 13.1 36.9 44 3 1 2 42.076 84.152 0.435 3.03 12 20.2 87.0 45 4 0 0 42.215 84.43 0.436 3.02 6 8.7 8.0 46 4 0 1 43.396 86.793 0.446 2.92 12 61.1 771.1 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 0 0 1 8.244 16.488 5.372 1294.8 3.8 3.8 5.6 2 1 0 0 9.67 19.341 4.5856 871.3 2.6 2.6 5.6 3 1 0 1 12.759 25.518 3.48773 34079.3 100.0 100.0 5.6 4 0 0 2 16.665 33.33 2.686 3359.7 9.9 9.8 5.7 5 1 1 0 16.915 33.829 2.6475 11861.4 34.8 34.6 5.7 6 1 1 1 18.927 37.854 2.37476 829.0 2.4 2.4 5.7 7 1 0 2 19.412 38.823 2.31767 692.1 2.0 2.0 5.7 8 2 0 0 19.631 39.261 2.2928 543.5 1.6 1.6 5.7 9 2 0 1 21.425 42.849 2.10876 7246.1 21.3 20.9 5.7 10 1 1 2 24.112 48.224 1.88553 11997.3 35.2 34.5 5.7 11 1 0 3 27.503 55.006 1.668 3213.8 9.4 9.2 5.8 12 2 1 1 27.839 55.678 1.64947 6598.4 19.4 18.8 5.8 13 3 0 0 30.261 60.521 1.52853 3096.5 9.1 8.7 5.8 14 2 0 3 33.08 66.16 1.41126 2035.9 6.0 5.7 5.9 15 0 0 4 34.998 69.997 1.343 540.8 1.6 1.5 5.9 16 3 0 2 35.438 70.876 1.32849 2178.2 6.4 6.0 5.9 17 2 2 0 35.584 71.167 1.32375 1213.7 3.6 3.4 5.9 18 2 1 3 38.208 76.415 1.24538 2192.9 6.4 6.0 6.0 19 3 1 1 38.491 76.982 1.23761 2257.0 6.6 6.2 6.0 20 1 1 4 40.025 80.051 1.19771 1753.5 5.1 4.8 6.0 21 2 2 2 40.445 80.89 1.18738 1925.9 5.7 5.2 6.1 22 4 0 1 43.396 86.793 1.12116 771.1 2.3 2.1 6.1 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) |