data_2002295 _chemical_name_systematic 'Barium vanadium oxide (1/1/2.5)' _chemical_formula_structural 'Ba V O2.5' _chemical_formula_sum 'Ba O2.5 V' _publ_section_title 'Synthese und Kristallstruktur von Ba V O2.5' loop_ _publ_author_name 'de=Beaulieu, D C' 'Mueller-Buschbaum, Hk' _journal_name_full ; Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) ; _journal_volume 113 _journal_year 1982 _journal_page_first 415 _journal_page_last 420 _cell_length_a 5.718 _cell_length_b 5.718 _cell_length_c 11.613 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 328.8 _cell_formula_units_Z 5 _symmetry_space_group_name_H-M 'P 3 m 1' _symmetry_Int_Tables_number 156 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-y,-x,z' 'x,x-y,z' 'y-x,y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 V3+ 3.000 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 Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d Ba2 Ba2+ 1 b 0.3333 0.6667 0.7848(7) 1. 0 d Ba3 Ba2+ 1 b 0.3333 0.6667 0.4085(10) 1. 0 d Ba4 Ba2+ 1 c 0.6667 0.3333 0.2191(7) 1. 0 d Ba5 Ba2+ 1 c 0.6667 0.3333 0.5864(8) 1. 0 d V1 V3+ 1 a 0. 0. 0.4949(12) 1. 0 d V2 V3+ 1 b 0.3333 0.6667 0.0862(8) 1. 0 d V3 V3+ 1 a 0. 0. 0.6938(12) 1. 0 d V4 V3+ 1 a 0. 0. 0.2753(9) 1. 0 d V5 V3+ 1 c 0.6667 0.3333 0.8726(10) 1. 0 d O1 O2- 3 d 0.5070(7) 0.0140(14) 0.0010(25) 0.833 0 d O2 O2- 3 d 0.1620(39) 0.3240(77) 0.1890(25) 0.833 0 d O3 O2- 3 d 0.1510(19) 0.3020(38) 0.5990(16) 0.833 0 d O4 O2- 3 d 0.8350(23) 0.6700(23) 0.7990(16) 0.833 0 d O5 O2- 3 d 0.8420(57) 0.6840(28) 0.3930(24) 0.833 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ba1 0.0142(7) 0.0071 0. 0.0142(7) 0. 0.0206(13) Ba2 0.0213(13) 0.0107 0. 0.0213(13) 0. 0.0338(23) Ba3 0.0156(10) 0.0078 0. 0.0156(10) 0. 0.0685(43) Ba4 0.0049(10) 0.0025 0. 0.0049(10) 0. 0.0579(33) Ba5 0.0043(9) 0.0022 0. 0.0049(9) 0. 0.0466(31) _refine_ls_R_factor_all 0.063