#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000605.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_4000605 _journal_name_full 'Chemistry of Materials' _journal_year 2005 _chemical_formula_sum 'Ba3 O9 Sb2 Zn' _chemical_formula_weight 864.86 _cell_formula_units_Z 2 _cell_length_a 5.85382(10) _cell_length_b 5.85382 _cell_length_c 14.44977(31) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 428.816(18) _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ba Ba1 0.0 0.0 0.25 1.0 Uiso 0.0042(4) 2 Ba Ba2 0.33333 0.66667 0.91015(12) 1.0 Uiso 0.00446(33) 4 Zn ZN1 0.0 0.0 0.0 1.0 Uiso 0.00534(32) 2 Sb Sb1 0.33333 0.66667 0.15179(9) 1.0 Uiso 0.00114(22) 4 O O1 0.48087(11) -0.03825(23) 0.25 1.0 Uiso 0.00512(23) 6 O O2 0.16926(11) 0.33852(22) 0.41566(6) 1.0 Uiso 0.00836(16) 12 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 Ba2 4.0960(10) . 2_544 N Ba1 Ba2 4.0960(10) . 2_554 N Ba1 Ba2 4.0960(10) . 2_654 N Ba1 Ba2 4.0960(10) . -1_556 N Ba1 Ba2 4.0960(10) . -1_566 N Ba1 Ba2 4.0960(10) . -1_666 N Ba1 ZN1 3.61244(8) . 1_555 N Ba1 ZN1 3.61244(8) . 2_555 N Ba1 Sb1 3.6655(5) . 1_445 N Ba1 Sb1 3.6655(5) . 1_545 N Ba1 Sb1 3.6655(5) . 1_555 N Ba1 Sb1 3.6655(5) . -2_455 N Ba1 Sb1 3.6655(5) . -2_555 N Ba1 Sb1 3.6655(5) . -2_565 N Ba1 O1 2.93334(9) . 1_455 N Ba1 O1 2.93332(9) . 1_555 N Ba1 O1 2.93334(9) . 3_545 N Ba1 O1 2.93332(9) . 3_555 N Ba1 O1 2.93332(9) . 5_555 N Ba1 O1 2.93334(9) . 5_665 N Ba1 O2 2.9453(10) . 1_555 N Ba1 O2 2.9453(10) . 3_555 N Ba1 O2 2.9453(10) . 5_555 N Ba1 O2 2.9453(10) . -2_555 N Ba1 O2 2.9453(10) . -4_555 N Ba1 O2 2.9453(10) . -6_555 N Ba2 Ba1 4.0960(10) . 2_555 N Ba2 Ba1 4.0960(10) . 2_565 N Ba2 Ba1 4.0960(10) . 2_665 N Ba2 Ba2 4.2620(21) . -1_567 N Ba2 Ba2 4.2621(21) . -1_667 N Ba2 Ba2 4.2620(21) . -1_677 N Ba2 Ba2 4.6282(34) . -2_566 N Ba2 ZN1 3.6205(6) . 1_556 N Ba2 ZN1 3.6205(6) . 1_566 N Ba2 ZN1 3.6205(6) . 1_666 N Ba2 Sb1 3.4917(21) . 1_556 N Ba2 Sb1 3.4962(5) . -1_566 N Ba2 Sb1 3.4962(5) . -1_666 N Ba2 Sb1 3.4962(5) . -1_676 N Ba2 O1 2.9839(15) . 2_555 N Ba2 O1 2.9839(15) . 4_665 N Ba2 O1 2.9839(15) . 6_565 N Ba2 O2 2.92811(8) . 2_555 N Ba2 O2 2.92811(8) . 2_665 N Ba2 O2 2.92811(8) . 4_565 N Ba2 O2 2.92811(8) . 4_665 N Ba2 O2 2.92812(8) . 6_555 N Ba2 O2 2.92811(8) . 6_565 N Ba2 O2 3.0171(15) . -2_566 N Ba2 O2 3.0171(15) . -4_556 N Ba2 O2 3.0171(15) . -6_666 N ZN1 Ba1 3.61244(8) . 1_555 N ZN1 Ba1 3.61244(8) . 2_554 N ZN1 Ba2 3.6205(6) . 1_444 N ZN1 Ba2 3.6205(6) . 1_544 N ZN1 Ba2 3.6205(6) . 1_554 N ZN1 Ba2 3.6205(6) . -1_556 N ZN1 Ba2 3.6205(6) . -1_566 N ZN1 Ba2 3.6205(6) . -1_666 N ZN1 O2 2.1049(10) . 2_554 N ZN1 O2 2.1049(10) . 4_554 N ZN1 O2 2.1049(10) . 6_554 N ZN1 O2 2.1049(10) . -2_555 N ZN1 O2 2.1049(10) . -4_555 N ZN1 O2 2.1049(10) . -6_555 N Sb1 Ba1 3.6655(5) . 1_555 N Sb1 Ba1 3.6655(5) . 1_565 N Sb1 Ba1 3.6655(5) . 1_665 N Sb1 Ba2 3.4917(21) . 1_554 N Sb1 Ba2 3.4962(5) . -1_566 N Sb1 Ba2 3.4962(5) . -1_666 N Sb1 Ba2 3.4962(5) . -1_676 N Sb1 Sb1 2.8381(26) . -2_565 N Sb1 O1 2.0619(12) . 1_565 N Sb1 O1 2.0619(12) . 3_555 N Sb1 O1 2.0619(12) . 5_665 N Sb1 O2 1.9281(12) . -2_565 N Sb1 O2 1.9281(12) . -4_555 N Sb1 O2 1.9281(12) . -6_665 N O1 Ba1 2.93332(9) . 1_555 N O1 Ba1 2.93334(9) . 1_655 N O1 Ba2 2.9839(15) . 2_654 N O1 Ba2 2.9839(15) . -1_666 N O1 Sb1 2.0619(12) . 1_545 N O1 Sb1 2.0619(12) . -2_555 N O2 Ba1 2.9453(10) . 1_555 N O2 Ba2 2.92812(8) . 2_554 N O2 Ba2 2.92811(8) . 2_654 N O2 Ba2 3.0171(15) . -2_566 N O2 ZN1 2.1049(10) . 2_555 N O2 Sb1 1.9281(12) . -2_565 N _cod_database_code 4000605