#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001383.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_1001383 loop_ _publ_author_name 'Nedjar, R' 'Borel, M M' 'Leclaire, A' 'Raveau, B' _publ_section_title ; Ba (Nb~3~ O~8~)~2~ * (H~2~ O): A novel lamellar niobate ; _journal_coden_ASTM MRBUAC _journal_name_full 'Materials Research Bulletin' _journal_page_first 495 _journal_page_last 500 _journal_volume 23 _journal_year 1988 _chemical_formula_structural 'Ba (Nb3 O8)2 (H2 O)' _chemical_formula_sum 'Ba H2 Nb6 O17' _chemical_name_systematic 'Barium bistriniobate hydrate' _space_group_IT_number 71 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 71 _symmetry_space_group_name_Hall '-I 2 2' _symmetry_space_group_name_H-M 'I m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.62(2) _cell_length_b 21.61(4) _cell_length_c 3.811(4) _cell_volume 709.9 _refine_ls_R_factor_all 0.07 _[local]_cod_chemical_formula_sum_orig 'H2 Ba Nb6 O17' _cod_database_code 1001383 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,-z -x,y,-z -x,-y,z -x,-y,-z -x,y,z x,-y,z x,y,-z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,1/2+z 1/2-x,1/2-y,1/2-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z 1/2+x,1/2+y,1/2-z 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 n 0.186(3) 0.368(2) 0. 1. 0 d Nb2 Nb5+ 4 h 0.5 0.232(2) 0. 1. 0 d Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d O1 O2- 8 n 0.15(1) 0.36(1) 0.5 1. 0 d O2 O2- 8 n 0.34(1) 0.43(1) 0. 1. 0 d O3 O2- 8 n 0.34(1) 0.30(1) 0. 1. 0 d O4 O2- 4 g 0. 0.29(1) 0. 1. 0 d O5 O2- 4 g 0. 0.43(1) 0. 1. 0 d O6 O2- 2 b 0. 0.5 0.5 1. 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Nb5+ 5.000 Ba2+ 2.000 O2- -2.000 H1+ 1.000