#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001009.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1001009 _chemical_name_systematic 'Lead diniobium oxide' _chemical_formula_structural 'PB NB2 O6' _chemical_formula_sum 'Nb2 O6 Pb' _publ_section_title ; Structure cristalline de la phase ferroelectrique du niobate de plomb Pb Nb~2~ O~6~ . Deplacements des atomes metalliques et interpretation de la surstructure ; loop_ _publ_author_name 'Labbe, P' 'Frey, M' 'Raveau, B' 'Monier, J C' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 33 _journal_year 1977 _journal_page_first 2201 _journal_page_last 2212 _cell_length_a 35.292(5) _cell_length_b 17.943(5) _cell_length_c 7.746(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4905.1 _cell_formula_units_Z 40 _symmetry_space_group_name_H-M 'B b 21 m' _symmetry_Int_Tables_number 36 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,y,-z' '-x,1/2+y,-z' '-x,1/2+y,z' '1/2+x,y,1/2+z' '1/2+x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Nb5+ 5.000 Pb2+ 2.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Nb1 Nb5+ 8 b 0.1249(3) 0.4997 0.25 1. 0 d Nb2 Nb5+ 8 b 0.1252(4) -0.0005(5) 0.25 1. 0 d Nb3 Nb5+ 8 b 0.0353(2) 0.6100(6) 0.25 1. 0 d Nb4 Nb5+ 8 b 0.2149(2) 0.6106(6) 0.25 1. 0 d Nb5 Nb5+ 8 b 0.0338(2) 0.3940(5) 0.25 1. 0 d Nb6 Nb5+ 8 b 0.2160(2) 0.3949(6) 0.25 1. 0 d Nb7 Nb5+ 8 b 0.0716(2) 0.1792(5) 0.25 1. 0 d Nb8 Nb5+ 8 b 0.1778(3) 0.1865(8) 0.25 1. 0 d Nb9 Nb5+ 8 b 0.0698(2) 0.8219(6) 0.25 1. 0 d Nb10 Nb5+ 8 b 0.1804(2) 0.8212(6) 0.25 1. 0 d Pb1 Pb2+ 4 a 0.0385(2) 0.0235(4) 0. 1. 0 d Pb2 Pb2+ 4 a 0.0395(2) 0.0297(4) 0.5 1. 0 d Pb3 Pb2+ 4 a 0.2095(2) 0.0335(4) 0. 1. 0 d Pb4 Pb2+ 4 a 0.2128(2) 0.0182(4) 0.5 1. 0 d Pb5 Pb2+ 4 a 0.1274(2) 0.6999(3) 0. 1. 0 d Pb6 Pb2+ 4 a 0.1303(2) 0.6902(4) 0.5 1. 0 d Pb7 Pb2+ 4 a 0.1301(2) 0.3449(4) 0.5 1. 0 d Pb8 Pb2+ 4 a 0.1173(2) 0.3438(4) 0. 1. 0 d Pb9 Pb2+ 4 a 0.0017(4) 0.2482(7) 0. 0.5 0 d Pb10 Pb2+ 4 a 0.2477(3) 0.2486(7) 0. 0.5 0 d Pb11 Pb2+ 4 a 0.0010(3) 0.2497(7) 0.5 0.5 0 d Pb12 Pb2+ 4 a 0.2481(3) 0.2489(7) 0.5 0.5 0 d O1 O2- 4 a 0.1128(25) 0.4837(51) 0. 1. 0 d O2 O2- 4 a 0.3672(24) -0.0095(50) 0. 1. 0 d O3 O2- 4 a 0.1421(25) -0.0071(57) 0. 1. 0 d O4 O2- 4 a 0.3870(24) 0.4945(54) 0. 1. 0 d O5 O2- 4 a 0.4607(25) 0.1001(59) 0.5 1. 0 d O6 O2- 4 a 0.4751(25) 0.1039(55) 0. 1. 0 d O7 O2- 4 a 0.2762(25) 0.0964(55) 0.5 1. 0 d O8 O2- 4 a 0.2912(25) 0.1121(57) 0. 1. 0 d O9 O2- 4 a 0.0410(24) 0.3837(58) 0. 1. 0 d O10 O2- 4 a 0.0288(25) 0.4062(59) 0.5 1. 0 d O11 O2- 4 a 0.2264(25) 0.3851(59) 0. 1. 0 d O12 O2- 4 a 0.2038(24) 0.3734(57) 0.5 1. 0 d O13 O2- 4 a 0.0736(25) 0.2064(56) 0. 1. 0 d O14 O2- 4 a 0.0660(25) 0.1515(56) 0.5 1. 0 d O15 O2- 4 a 0.1749(25) 0.1677(56) 0. 1. 0 d O16 O2- 4 a 0.1854(25) 0.1777(60) 0.5 1. 0 d O17 O2- 4 a 0.4276(26) 0.2978(56) 0.5 1. 0 d O18 O2- 4 a 0.4269(24) 0.3122(56) 0. 1. 0 d O19 O2- 4 a 0.3304(25) 0.3135(55) 0.5 1. 0 d O20 O2- 4 a 0.3193(26) 0.2863(53) 0. 1. 0 d O21 O2- 8 b 0.4113(19) 0.0708(41) 0.2174(95) 1. 0 d O22 O2- 8 b 0.3389(19) 0.0753(42) 0.2707(93) 1. 0 d O23 O2- 8 b 0.4463(16) 0.2128(42) 0.2089(96) 1. 0 d O24 O2- 8 b 0.3042(17) 0.2129(43) 0.2740(99) 1. 0 d O25 O2- 8 b 0.0139(17) 0.4963(42) 0.2193(90) 1. 0 d O26 O2- 8 b 0.2347(17) 0.4911(42) 0.2690(87) 1. 0 d O27 O2- 8 b 0.0172(19) 0.1299(42) 0.2336(99) 1. 0 d O28 O2- 8 b 0.2318(18) 0.1403(38) 0.2055(97) 1. 0 d O29 O2- 8 b 0.0856(19) 0.0702(41) 0.2312(94) 1. 0 d O30 O2- 8 b 0.1619(18) 0.0726(39) 0.2848(95) 1. 0 d O31 O2- 8 b 0.1268(17) 0.2127(35) 0.2805(91) 1. 0 d O32 O2- 8 b 0.377(2) 0.2742(33) 0.2426(97) 1. 0 d O33 O2- 8 b 0.4110(19) 0.4187(41) 0.2839(95) 1. 0 d O34 O2- 8 b 0.3401(18) 0.4255(39) 0.2050(99) 1. 0 d O35 O2- 8 b 0.4836(17) 0.3492(42) 0.2739(86) 1. 0 d O36 O2- 8 b 0.2703(17) 0.3430(41) 0.2745(86) 1. 0 d O37 O2- 8 b 0.0509(18) 0.2695(41) 0.2979(99) 1. 0 d O38 O2- 8 b 0.2000(19) 0.2816(40) 0.2504(99) 1. 0 d O39 O2- 8 b 0.0851(18) 0.4048(41) 0.2808(91) 1. 0 d O40 O2- 8 b 0.1612(18) 0.4113(40) 0.2207(97) 1. 0 d _refine_ls_R_factor_all 0.062 _cod_database_code 1001009