#------------------------------------------------------------------------------ #$Date: 2022-09-17 23:55:18 +0100 (Sat, 17 Sep 2022) $ #$Revision: 277948 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000605.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 loop_ _publ_author_name 'Lufaso, Michael W.' 'Hopkins, Elizabeth' 'Bell, Steven M.' 'Llobet, Anna' _publ_section_title ; Crystal chemistry and microwave dielectric properties of Ba~3~MNb~2-x~Sb~x~O~9~ (M = Mg, Ni, Zn) ; _journal_coden_ASTM CMATEX _journal_issue 16 _journal_name_full 'Chemistry of Materials' _journal_page_first 4250 _journal_page_last 4255 _journal_paper_doi 10.1021/cm050631y _journal_volume 17 _journal_year 2005 _chemical_formula_sum 'Ba3 O9 Sb2 Zn' _chemical_formula_weight 864.86 _space_group_crystal_system hexagonal _space_group_IT_number 194 _space_group_name_Hall '-P 6c 2c' _space_group_name_H-M_alt 'P 63/m m c' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 2 _cell_length_a 5.85382(10) _cell_length_b 5.85382 _cell_length_c 14.44977(31) _cell_volume 428.816(18) _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (92 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000605 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 7 y-x,+y,+z 8 -x,y-x,+z+1/2 9 -y,-x,+z 10 x-y,-y,+z+1/2 11 +x,x-y,+z 12 +y,+x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 -7 x-y,-y,-z -8 +x,x-y,-z+1/2 -9 +y,+x,-z -10 y-x,+y,-z+1/2 -11 -x,y-x,-z -12 -y,-x,-z+1/2 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 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2022-09-18T01:35:00+03:00 'Updated bibliographic information.' 2 'Vaitkus, Antanas' 2022-09-18T01:50:00+03:00 ; Added an explicit space group operation list and updated space group information after consulting the original CIF file which was provided as supplementary material for the original publication. ;