#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2103984.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2103984 loop_ _publ_author_name 'Darlington, C. N. W.' 'Hriljac, J. A.' 'Knight, K. S.' _publ_section_title ; Structures of Na~0.74~WO~3~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 584 _journal_page_last 587 _journal_volume 59 _journal_year 2003 _chemical_formula_sum 'Na0.74 O3 W' _chemical_formula_weight 248.86 _chemical_name_systematic ' ?' _space_group_IT_number 139 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 7.70190(3) _cell_length_b 7.701902 _cell_length_c 7.69267(6) _cell_volume 456.324(4) _[local]_cod_data_source_file ws0005.cif _[local]_cod_data_source_block G24749_phase_1 _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 (104 times). '_geom_angle_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 (135 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 456.3237 _cod_database_code 2103984 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,+z 3 -x,-y,+z 4 +y,-x,+z 5 -x,+y,+z 6 -y,-x,+z 7 +x,-y,+z 8 +y,+x,+z -1 -x,-y,-z -2 +y,-x,-z -3 +x,+y,-z -4 -y,+x,-z -5 +x,-y,-z -6 +y,+x,-z -7 -x,+y,-z -8 -y,-x,-z 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/2,+x+1/2,+z+1/2 103 -x+1/2,-y+1/2,+z+1/2 104 +y+1/2,-x+1/2,+z+1/2 105 -x+1/2,+y+1/2,+z+1/2 106 -y+1/2,-x+1/2,+z+1/2 107 +x+1/2,-y+1/2,+z+1/2 108 +y+1/2,+x+1/2,+z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+1/2,-x+1/2,-z+1/2 -103 +x+1/2,+y+1/2,-z+1/2 -104 -y+1/2,+x+1/2,-z+1/2 -105 +x+1/2,-y+1/2,-z+1/2 -106 +y+1/2,+x+1/2,-z+1/2 -107 -x+1/2,+y+1/2,-z+1/2 -108 -y+1/2,-x+1/2,-z+1/2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0140(11) 0.0140(11) 0.0067(14) 0.000(2) 0.0 0.0 O2 0.0088(8) 0.0132(12) 0.0146(11) 0.0 0.0 0.0025(19) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol Na1 0.0 0.0 0.0 0.017(7) Uiso 0.78743 NA Na2 0.0 0.0 0.5 0.016(10) Uiso 0.67771 NA Na3 0.5 0.0 0.0 0.021(7) Uiso 0.74743 NA W 0.25 0.25 0.25 0.0077(3) Uiso 1.0 W O1 0.2348(3) 0.2348(3) 0.0 0.01152 Uani 1.0 O O2 0.0 0.2502(10) 0.2645(3) 0.01221 Uani 1.0 O loop_ _atom_type_symbol NA W O loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Na1 O1 1_555 2_555 90.0 n O1 Na1 O1 1_555 3_555 179.972 n O1 Na1 O1 1_555 4_555 90.0 n O1 Na1 O1 2_555 3_555 90.0 n O1 Na1 O1 2_555 4_555 179.9657 n O1 Na1 O1 3_555 4_555 90.0 n O2 Na2 O2 1_555 2_555 62.02(13) n O2 Na2 O2 1_555 3_555 93.5(2) n O2 Na2 O2 1_555 4_555 62.02(13) n O2 Na2 O2 1_555 -1_556 180.0 n O2 Na2 O2 1_555 -2_556 117.98(13) n O2 Na2 O2 1_555 -3_556 86.5(2) n O2 Na2 O2 1_555 -4_556 117.98(13) n O2 Na2 O2 2_555 3_555 62.02(13) n O2 Na2 O2 2_555 4_555 93.5(2) n O2 Na2 O2 2_555 -1_556 117.98(13) n O2 Na2 O2 2_555 -2_556 180.0 n O2 Na2 O2 2_555 -3_556 117.98(13) n O2 Na2 O2 2_555 -4_556 86.5(2) n O2 Na2 O2 3_555 4_555 62.02(13) n O2 Na2 O2 3_555 -1_556 86.5(2) n O2 Na2 O2 3_555 -2_556 117.98(13) n O2 Na2 O2 3_555 -3_556 180.0 n O2 Na2 O2 3_555 -4_556 117.98(13) n O2 Na2 O2 4_555 -1_556 117.98(13) n O2 Na2 O2 4_555 -2_556 86.5(2) n O2 Na2 O2 4_555 -3_556 117.98(13) n O2 Na2 O2 4_555 -4_556 180.0 n O2 Na2 O2 -1_556 -2_556 62.02(13) n O2 Na2 O2 -1_556 -3_556 93.5(2) n O2 Na2 O2 -1_556 -4_556 62.02(13) n O2 Na2 O2 -2_556 -3_556 62.02(13) n O2 Na2 O2 -2_556 -4_556 93.5(2) n O2 Na2 O2 -3_556 -4_556 62.02(13) n O1 Na3 O1 1_555 2_655 96.98(15) n O1 Na3 O1 1_555 3_655 180.0 n O1 Na3 O1 1_555 4_555 83.02(15) n O1 Na3 O2 1_555 2_655 120.96(9) n O1 Na3 O2 1_555 4_555 59.04(9) n O1 Na3 O2 1_555 -2_555 59.04(9) n O1 Na3 O2 1_555 -4_655 120.96(9) n O1 Na3 O2 1_555 101_544 118.85(9) n O1 Na3 O2 1_555 103_554 61.15(9) n O1 Na3 O2 1_555 -101_555 61.15(9) n O1 Na3 O2 1_555 -103_545 118.85(9) n O1 Na3 O1 2_655 3_655 83.02(15) n O1 Na3 O1 2_655 4_555 180.0 n O1 Na3 O2 2_655 2_655 59.04(9) n O1 Na3 O2 2_655 4_555 120.96(9) n O1 Na3 O2 2_655 -2_555 120.96(9) n O1 Na3 O2 2_655 -4_655 59.04(9) n O1 Na3 O2 2_655 101_544 118.85(9) n O1 Na3 O2 2_655 103_554 61.15(9) n O1 Na3 O2 2_655 -101_555 61.15(9) n O1 Na3 O2 2_655 -103_545 118.85(9) n O1 Na3 O1 3_655 4_555 96.98(15) n O1 Na3 O2 3_655 2_655 59.04(9) n O1 Na3 O2 3_655 4_555 120.96(9) n O1 Na3 O2 3_655 -2_555 120.96(9) n O1 Na3 O2 3_655 -4_655 59.04(9) n O1 Na3 O2 3_655 101_544 61.15(9) n O1 Na3 O2 3_655 103_554 118.85(9) n O1 Na3 O2 3_655 -101_555 118.85(9) n O1 Na3 O2 3_655 -103_545 61.15(9) n O1 Na3 O2 4_555 2_655 120.96(9) n O1 Na3 O2 4_555 4_555 59.04(9) n O1 Na3 O2 4_555 -2_555 59.04(9) n O1 Na3 O2 4_555 -4_655 120.96(9) n O1 Na3 O2 4_555 101_544 61.15(9) n O1 Na3 O2 4_555 103_554 118.85(9) n O1 Na3 O2 4_555 -101_555 118.85(9) n O1 Na3 O2 4_555 -103_545 61.15(9) n O2 Na3 O2 2_655 4_555 86.8(2) n O2 Na3 O2 2_655 -2_555 180.0 n O2 Na3 O2 2_655 -4_655 93.2(2) n O2 Na3 O2 2_655 101_544 119.88(13) n O2 Na3 O2 2_655 103_554 119.88(13) n O2 Na3 O2 2_655 -101_555 60.12(13) n O2 Na3 O2 2_655 -103_545 60.12(13) n O2 Na3 O2 4_555 -2_555 93.2(2) n O2 Na3 O2 4_555 -4_655 180.0 n O2 Na3 O2 4_555 101_544 119.88(13) n O2 Na3 O2 4_555 103_554 119.88(13) n O2 Na3 O2 4_555 -101_555 60.12(13) n O2 Na3 O2 4_555 -103_545 60.12(13) n O2 Na3 O2 -2_555 -4_655 86.8(2) n O2 Na3 O2 -2_555 101_544 60.12(13) n O2 Na3 O2 -2_555 103_554 60.12(13) n O2 Na3 O2 -2_555 -101_555 119.88(13) n O2 Na3 O2 -2_555 -103_545 119.88(13) n O2 Na3 O2 -4_655 101_544 60.12(13) n O2 Na3 O2 -4_655 103_554 60.12(13) n O2 Na3 O2 -4_655 -101_555 119.88(13) n O2 Na3 O2 -4_655 -103_545 119.88(13) n O2 Na3 O2 101_544 103_554 93.4(3) n O2 Na3 O2 101_544 -101_555 179.972 n O2 Na3 O2 101_544 -103_545 86.6(3) n O2 Na3 O2 103_554 -101_555 86.6(3) n O2 Na3 O2 103_554 -103_545 180.0 n O2 Na3 O2 -101_555 -103_545 93.4(3) n O1 W O1 1_555 103_555 180.0 n O1 W O2 1_555 1_555 89.82(14) n O1 W O2 1_555 4_555 89.82(14) n O1 W O2 1_555 -101_555 90.18(14) n O1 W O2 1_555 -104_555 90.18(14) n O1 W O2 103_555 1_555 90.18(14) n O1 W O2 103_555 4_555 90.18(14) n O1 W O2 103_555 -101_555 89.82(14) n O1 W O2 103_555 -104_555 89.82(14) n O2 W O2 1_555 4_555 89.9(5) n O2 W O2 1_555 -101_555 179.9802 n O2 W O2 1_555 -104_555 90.1(5) n O2 W O2 4_555 -101_555 90.1(5) n O2 W O2 4_555 -104_555 179.9802 n O2 W O2 -101_555 -104_555 89.9(5) n Na1 O1 Na3 1_555 1_555 93.49(8) n Na1 O1 Na3 1_555 2_555 93.49(8) n Na1 O1 W 1_555 1_555 94.93(11) n Na1 O1 W 1_555 -3_555 94.93(11) n Na3 O1 Na3 1_555 2_555 173.02(15) n Na3 O1 W 1_555 1_555 89.700(13) n Na3 O1 W 1_555 -3_555 89.700(13) n Na3 O1 W 2_555 1_555 89.700(13) n Na3 O1 W 2_555 -3_555 89.700(13) n W O1 W 1_555 -3_555 170.1(2) n Na2 O2 Na3 1_555 2_555 176.6(2) n Na2 O2 Na3 1_555 101_455 93.48(8) n Na2 O2 W 1_555 1_555 92.23(18) n Na2 O2 W 1_555 2_555 92.23(18) n Na3 O2 Na3 2_555 101_455 89.9(2) n Na3 O2 W 2_555 1_555 87.63(17) n Na3 O2 W 2_555 2_555 87.63(17) n Na3 O2 W 101_455 1_555 92.31(17) n Na3 O2 W 101_455 2_555 92.31(17) n W O2 W 1_555 2_555 173.38(14) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Na1 Na2 1_554 3.84633(3) n Na1 Na2 1_555 3.84633(3) n Na1 Na3 1_455 3.850950(10) n Na1 Na3 1_555 3.850950(10) n Na1 Na3 2_545 3.850950(10) n Na1 Na3 2_555 3.850950(10) n Na1 W 1_555 3.333690(10) n Na1 W 2_555 3.333690(10) n Na1 W 3_555 3.333690(10) n Na1 W 4_555 3.333690(10) n Na1 W -1_555 3.333690(10) n Na1 W -2_555 3.333690(10) n Na1 W -3_555 3.333690(10) n Na1 W -4_555 3.333690(10) n Na1 O1 1_555 2.557(4) n Na1 O1 2_555 2.557(4) n Na1 O1 3_555 2.557(4) n Na1 O1 4_555 2.557(4) n Na1 O2 1_555 2.802(5) n Na1 O2 2_555 2.802(5) n Na1 O2 3_555 2.802(5) n Na1 O2 4_555 2.802(5) n Na1 O2 -1_555 2.802(5) n Na1 O2 -2_555 2.802(5) n Na1 O2 -3_555 2.802(5) n Na1 O2 -4_555 2.802(5) n Na2 Na1 1_555 3.84633(3) n Na2 Na1 1_556 3.84633(3) n Na2 Na3 101_445 3.850950(10) n Na2 Na3 101_455 3.850950(10) n Na2 Na3 102_445 3.850950(10) n Na2 Na3 102_545 3.850950(10) n Na2 W 1_555 3.333690(10) n Na2 W 2_555 3.333690(10) n Na2 W 3_555 3.333690(10) n Na2 W 4_555 3.333690(10) n Na2 W -1_556 3.333690(10) n Na2 W -2_556 3.333690(10) n Na2 W -3_556 3.333690(10) n Na2 W -4_556 3.333690(10) n Na2 O1 101_445 2.889(4) n Na2 O1 102_545 2.889(4) n Na2 O1 103_555 2.889(4) n Na2 O1 104_455 2.889(4) n Na2 O2 1_555 2.645(6) n Na2 O2 2_555 2.645(6) n Na2 O2 3_555 2.645(6) n Na2 O2 4_555 2.645(6) n Na2 O2 -1_556 2.645(6) n Na2 O2 -2_556 2.645(6) n Na2 O2 -3_556 2.645(6) n Na2 O2 -4_556 2.645(6) n Na3 Na1 1_555 3.850950(10) n Na3 Na1 1_655 3.850950(10) n Na3 Na2 101_544 3.850950(10) n Na3 Na2 101_554 3.850950(10) n Na3 Na3 102_544 3.84633(3) n Na3 Na3 102_545 3.84633(3) n Na3 W 1_555 3.333690(10) n Na3 W 2_655 3.333690(10) n Na3 W 3_655 3.333690(10) n Na3 W 4_555 3.333690(10) n Na3 W -1_655 3.333690(10) n Na3 W -2_555 3.333690(10) n Na3 W -3_555 3.333690(10) n Na3 W -4_655 3.333690(10) n Na3 O1 1_555 2.7281(2) n Na3 O1 2_655 2.7281(2) n Na3 O1 3_655 2.7281(2) n Na3 O1 4_555 2.7281(2) n Na3 O2 2_655 2.800(6) n Na3 O2 4_555 2.800(6) n Na3 O2 -2_555 2.800(6) n Na3 O2 -4_655 2.800(6) n Na3 O2 101_544 2.643(6) n Na3 O2 103_554 2.643(6) n Na3 O2 -101_555 2.643(6) n Na3 O2 -103_545 2.643(6) n W Na1 1_555 3.333690(10) n W Na1 101_555 3.333690(10) n W Na2 1_555 3.333690(10) n W Na2 101_554 3.333690(10) n W Na3 1_555 3.333690(10) n W Na3 2_555 3.333690(10) n W Na3 101_455 3.333690(10) n W Na3 102_545 3.333690(10) n W O1 1_555 1.9303(3) n W O1 103_555 1.9303(3) n W O2 1_555 1.92869(14) n W O2 4_555 1.92869(14) n W O2 -101_555 1.92869(14) n W O2 -104_555 1.92869(14) n O1 Na1 1_555 2.557(4) n O1 Na2 101_554 2.889(4) n O1 Na3 1_555 2.7281(2) n O1 Na3 2_555 2.7281(2) n O1 W 1_555 1.9303(3) n O1 W -3_555 1.9303(3) n O2 Na1 1_555 2.802(5) n O2 Na2 1_555 2.645(6) n O2 Na3 2_555 2.800(6) n O2 Na3 101_455 2.643(6) n O2 W 1_555 1.92869(14) n O2 W 2_555 1.92869(14) n