#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005035.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_1005035 _chemical_name_systematic ; Nonabarium tetranitridoniobate nitride azide ; _chemical_formula_structural 'Ba9 (Nb N4)2 N (N3)' _chemical_formula_sum 'Ba9 N12 Nb2' _publ_section_title ; Barium niobium nitride azide: Ba9 (NbN4)2 N (N3) ; loop_ _publ_author_name 'Clarke, S J' 'DiSalvo, F J' _journal_name_full ; Zeitschrift fuer Kristallographie - New Crystal Structures ; _journal_coden_ASTM ZKNSFT _journal_volume 212 _journal_year 1997 _journal_page_first 109 _journal_page_last 310 _cell_length_a 7.9979(11) _cell_length_b 9.6273(12) _cell_length_c 12.6441(14) _cell_angle_alpha 75.867(7) _cell_angle_beta 85.690(12) _cell_angle_gamma 87.868(13) _cell_volume 941.3 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Nb5+ 5.000 N3- -3.000 N5+ 5.000 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+ 2 i 0.49877(11) 0.31963(10) 0.42215(7) 1. 0 d Ba2 Ba2+ 2 i 0.47032(12) 0.62082(10) 0.12846(7) 1. 0 d Ba3 Ba2+ 2 i 0.03505(12) 0.23792(10) 0.38091(7) 1. 0 d Ba4 Ba2+ 2 i 0.25404(12) 0.01183(10) 0.00081(7) 1. 0 d Ba5 Ba2+ 2 i 0.17130(12) 0.58103(10) 0.38265(8) 1. 0 d Ba6 Ba2+ 2 i 0.46039(12) 0.93085(10) 0.27294(7) 1. 0 d Ba7 Ba2+ 2 i 0.01646(12) 0.07014(10) 0.72210(7) 1. 0 d Ba8 Ba2+ 2 i 0.00770(12) 0.38349(11) 0.89294(8) 1. 0 d Ba9 Ba2+ 2 i 0.26964(12) 0.70884(10) 0.83999(7) 1. 0 d Nb1 Nb5+ 2 i 0.2689(2) 0.29598(15) 0.12013(10) 1. 0 d Nb2 Nb5+ 2 i 0.2703(2) 0.36480(14) 0.66384(10) 1. 0 d N1 N3- 2 i 0.1930(16) 0.5478(14) 0.6991(10) 1. 0 d N2 N3- 2 i 0.2951(16) 0.3632(14) 0.2527(11) 1. 0 d N3 N3- 2 i 0.0587(17) 0.1914(15) 0.1248(11) 1. 0 d N4 N3- 2 i 0.2161(14) 0.7989(12) 0.1795(9) 1. 0 d N5 N3- 2 i 0.1447(16) 0.3267(14) 0.5452(10) 1. 0 d N6 N3- 2 i 0.2435(15) 0.2046(13) 0.7944(10) 1. 0 d N7 N3- 2 i 0.4925(16) 0.6326(14) 0.3771(10) 1. 0 d N8 N3- 2 i 0.2611(15) 0.4675(14) 0.0016(10) 1. 0 d N9 N3- 2 i 0.4567(18) 0.1682(15) 0.0829(11) 1. 0 d N10 N3- 2 i 0.2107(18) 0.9435(16) 0.4439(11) 1. 0 d N11 N5+ 2 i 0.3002(17) 0.9274(15) 0.6286(11) 1. 0 d N12 N3- 2 i 0.2596(21) 0.9439(18) 0.5324(14) 1. 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 0.0154(6) 0.0029(4) -0.0023(4) 0.0126(6) 0.0020(4) 0.0087(5) Ba2 0.0141(6) 0.0016(4) -0.0017(4) 0.0114(6) 0.0017(4) 0.0089(5) Ba3 0.0160(6) -0.0013(4) -0.0019(4) 0.0130(6) 0.0019(4) 0.0095(5) Ba4 0.0244(6) -0.0011(5) -0.0029(4) 0.0129(6) 0.0028(4) 0.0087(6) Ba5 0.0130(6) 0.0017(4) -0.0030(4) 0.0138(6) 0.0039(4) 0.0173(6) Ba6 0.0151(6) 0.0020(4) -0.0014(4) 0.0116(6) 0.0028(4) 0.0097(5) Ba7 0.0155(6) 0.0012(4) -0.0038(4) 0.0109(6) 0.0011(4) 0.0124(5) Ba8 0.0142(6) 0.0013(4) -0.0016(4) 0.0143(6) -0.0007(4) 0.0100(5) Ba9 0.0170(6) 0.0013(4) -0.0030(4) 0.0105(6) 0.0024(4) 0.0089(5) Nb1 0.0109(7) 0.0009(6) -0.0021(6) 0.0087(8) 0.0031(6) 0.0048(7) Nb2 0.0122(8) 0.0019(6) -0.0020(6) 0.0084(8) 0.0041(6) 0.0051(7) _refine_ls_R_factor_all 0.045 _cod_database_code 1005035