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 *** *********************** BARIOPYROCHLORE 1, t-pyrochlore, f-microlite, s-microlite, DN BaNb(2)O(6).H(2)O Cubic F d3m Z = 8 Fd3m 19 .6 .1996 Ref.Str.: Perrault G. (1968) * Canad. Mineral., 9, 383-402 Ref.Composition & Lattice: Povarenniyh A.S. (1966) * Kristallohim. klassif. miner. vidov (in Russia) Reserv: Pandaite. Ba(2-x)Nb(2)O(7-x)[H(2)O](x) The coordinates of atoms are from pyrochlore. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.56 alpha = 90.0 b = 10.56 beta = 90.0 c = 10.56 gamma = 90.0 Unit cell volume (cub. angs.) = 1177.58 Molar volume ( cub.cm/mol.) = 88.66 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.625 0.625 0.625 0.0 Nb = 1.00 2 0.125 0.125 0.125 0.0 Ba = 0.97, Sr = 0.03 3 0.0 0.0 0.0 0.0 H(2)O = 1.00 4 0.316 0.0 0.0 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.625 0.625 0.625 2 2 0.125 0.125 0.125 3 3 0.0 0.0 0.0 4 4 0.316 0.0 0.0 5 1 0.125 0.375 0.875 6 1 0.375 0.875 0.125 7 1 0.875 0.125 0.375 8 2 0.625 0.875 0.375 9 2 0.875 0.375 0.625 10 2 0.375 0.625 0.875 11 3 0.75 0.75 0.25 12 3 0.0 0.5 0.5 13 3 0.25 0.75 0.75 14 4 0.75 0.066 0.25 15 4 0.684 0.5 0.5 16 4 0.25 0.434 0.75 17 1 0.125 0.875 0.375 18 1 0.875 0.375 0.125 19 1 0.375 0.125 0.875 20 2 0.625 0.375 0.875 21 2 0.375 0.875 0.625 22 2 0.875 0.625 0.375 23 3 0.75 0.25 0.75 24 3 0.5 0.0 0.5 25 4 0.75 0.566 0.75 26 4 0.184 0.0 0.5 27 4 0.75 0.434 0.25 28 1 0.375 0.375 0.625 29 1 0.375 0.625 0.375 30 1 0.125 0.625 0.125 31 1 0.875 0.625 0.875 32 1 0.125 0.125 0.625 33 1 0.625 0.375 0.375 34 1 0.625 0.125 0.125 35 1 0.625 0.875 0.875 36 1 0.875 0.875 0.625 37 2 0.875 0.875 0.125 38 2 0.875 0.125 0.875 39 2 0.625 0.125 0.625 40 2 0.375 0.125 0.375 41 2 0.625 0.625 0.125 42 2 0.125 0.875 0.875 43 2 0.125 0.625 0.625 44 2 0.125 0.375 0.375 45 2 0.375 0.375 0.125 46 3 0.25 0.25 0.25 47 3 0.5 0.5 0.0 48 4 0.684 0.0 0.0 49 4 0.75 0.934 0.75 50 4 0.816 0.0 0.5 51 4 0.25 0.934 0.25 52 4 0.816 0.5 0.0 53 4 0.25 0.066 0.75 54 4 0.316 0.5 0.5 55 4 0.25 0.566 0.25 56 4 0.184 0.5 0.0 57 4 0.0 0.316 0.0 58 4 0.066 0.75 0.25 59 4 0.5 0.684 0.5 60 4 0.434 0.25 0.75 61 4 0.566 0.75 0.75 62 4 0.0 0.184 0.5 63 4 0.434 0.75 0.25 64 4 0.0 0.684 0.0 65 4 0.934 0.75 0.75 66 4 0.0 0.816 0.5 67 4 0.934 0.25 0.25 68 4 0.5 0.816 0.0 69 4 0.066 0.25 0.75 70 4 0.5 0.316 0.5 71 4 0.566 0.25 0.25 72 4 0.5 0.184 0.0 73 4 0.0 0.0 0.316 74 4 0.25 0.75 0.066 75 4 0.5 0.5 0.684 76 4 0.75 0.25 0.434 77 4 0.75 0.75 0.566 78 4 0.0 0.5 0.184 79 4 0.25 0.75 0.434 80 4 0.0 0.0 0.684 81 4 0.75 0.75 0.934 82 4 0.0 0.5 0.816 83 4 0.25 0.25 0.934 84 4 0.5 0.0 0.816 85 4 0.75 0.25 0.066 86 4 0.5 0.5 0.316 87 4 0.25 0.25 0.566 88 4 0.5 0.0 0.184 X-ray density (g/cm cub.) = 6.45 MU (1/cm) = 1334.363 Mass attenuation coefficient (cm**2/g) = 207.032 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Nb 2.604 6 1.968 4 1.968 4 1.968 4 1.968 4 1.968 4 1.968 4 2 Ba ,Sr 3.456 8 2.2863 3 2.7483 4 2.2863 3 2.7483 4 2.7483 4 2.7483 4 2.7483 4 2.7483 4 3 H(2)O 3.6 6 3.337 4 3.337 4 3.337 4 3.337 4 3.337 4 3.337 4 4 O 3.432 9 3.337 3 2.818 4 2.818 4 2.7479 4 2.7479 4 2.818 4 2.818 4 2.7479 4 2.7479 4 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 7.258 14.516 0.082 122.34 8 37.4 98.7 2 2 2 0 11.906 23.813 0.134 44.11 12 16.2 10.0 3 1 1 3 14.0 28.0 0.157 31.34 24 44.8 108.9 4 2 2 2 14.636 29.273 0.164 28.5 8 1266.7 26386.8 5 4 0 0 16.964 33.928 0.189 20.74 6 993.8 8860.3 6 3 3 1 18.539 37.078 0.206 17.07 24 211.6 1323.3 7 4 2 0 19.039 38.078 0.212 16.1 24 0.0 0.0 8 2 2 4 20.937 41.875 0.232 13.03 24 77.2 134.5 9 1 1 5 22.273 44.546 0.246 11.34 24 147.4 426.5 10 3 3 3 22.273 44.546 0.246 11.34 8 104.4 71.3 11 4 4 0 24.37 48.74 0.268 9.25 12 1180.3 11153.6 12 5 3 1 25.565 51.13 0.28 8.3 48 86.3 213.7 13 4 4 2 25.955 51.909 0.284 8.02 24 0.0 0.0 14 6 2 0 27.473 54.946 0.299 7.04 24 107.4 140.6 15 3 3 5 28.576 57.152 0.31 6.44 24 6.2 0.4 16 2 2 6 28.937 57.874 0.314 6.26 24 1011.6 11088.2 17 4 4 4 30.356 60.711 0.328 5.62 8 977.1 3097.6 18 1 1 7 31.394 62.788 0.338 5.22 24 69.6 43.8 19 5 5 1 31.394 62.788 0.338 5.22 24 3.7 0.1 20 6 4 0 31.736 63.471 0.341 5.1 24 0.0 0.0 21 6 4 2 33.083 66.166 0.354 4.66 48 29.7 14.2 22 5 5 3 34.076 68.151 0.364 4.38 24 82.2 51.2 23 7 3 1 34.076 68.151 0.364 4.38 48 21.2 6.8 24 8 0 0 35.7 71.401 0.379 3.98 6 1003.0 1734.3 25 3 3 7 36.66 73.32 0.388 3.78 24 162.8 173.6 26 4 4 6 36.978 73.956 0.39 3.72 24 0.0 0.0 27 8 2 0 36.978 73.956 0.39 3.72 24 0.0 0.0 28 2 2 8 38.239 76.478 0.402 3.51 24 89.4 48.5 29 6 6 0 38.239 76.478 0.402 3.51 12 150.4 68.6 30 5 5 5 39.176 78.352 0.41 3.36 8 138.4 37.2 31 7 5 1 39.176 78.352 0.41 3.36 48 85.0 84.1 32 6 6 2 39.487 78.974 0.413 3.32 24 883.9 4491.3 33 8 4 0 40.725 81.449 0.423 3.17 24 852.2 3982.9 34 1 1 9 41.647 83.295 0.431 3.07 24 72.9 28.3 35 7 5 3 41.647 83.295 0.431 3.07 48 90.6 87.3 36 8 4 2 41.954 83.908 0.434 3.04 48 0.0 0.0 37 6 6 4 43.178 86.356 0.444 2.94 24 87.1 38.6 38 9 3 1 44.094 88.187 0.452 2.88 48 14.8 2.2 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 2 2 2 14.636 29.273 3.04841 26386.8 100.0 100.0 5.6 2 4 0 0 16.964 33.928 2.64 8860.3 33.6 33.4 5.7 3 3 3 1 18.539 37.078 2.42263 1323.3 5.0 5.0 5.7 4 1 1 5 22.273 44.546 2.03227 497.8 1.9 1.9 5.7 5 4 4 0 24.37 48.74 1.86676 11153.6 42.3 41.5 5.7 6 2 2 6 28.937 57.874 1.59198 11088.2 42.0 40.7 5.8 7 4 4 4 30.356 60.711 1.5242 3097.6 11.7 11.3 5.8 8 8 0 0 35.7 71.401 1.32 1734.3 6.6 6.2 5.9 9 6 6 2 39.487 78.974 1.21132 4491.3 17.0 15.9 6.0 10 8 4 0 40.725 81.449 1.18064 3982.9 15.1 14.0 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) |