#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/39/2103983.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_2103983 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 127 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4 2ab' _symmetry_space_group_name_H-M 'P 4/m b m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 5.44556(2) _cell_length_b 5.445564 _cell_length_c 3.85598(3) _cell_volume 114.3458(10) _[local]_cod_data_source_file ws0005.cif _[local]_cod_data_source_block G24746_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 (52 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 (64 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 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 (52 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 (64 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 114.34599 _cod_database_code 2103983 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+1/2,+y+1/2,+z 6 -y+1/2,-x+1/2,+z 7 +x+1/2,-y+1/2,+z 8 +y+1/2,+x+1/2,+z -1 -x,-y,-z -2 +y,-x,-z -3 +x,+y,-z -4 -y,+x,-z -5 +x+1/2,-y+1/2,-z -6 +y+1/2,+x+1/2,-z -7 -x+1/2,+y+1/2,-z -8 -y+1/2,-x+1/2,-z 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 0.0150(10) 0.0150(10) 0.0065(13) 0.0 0.0 0.0 O2 0.0126(6) 0.0126(6) 0.0168(9) 0.0039(7) 0.0 0.0 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 Na 0.0 0.5 0.5 0.0227(6) Uiso 0.74 NA W 0.0 0.0 0.0 0.0085(3) Uiso 1.0 W O1 0.0 0.0 0.5 0.0122 Uani 1.0 O O2 0.23390(14) 0.73390(14) 0.0 0.01401 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 Na O1 1_555 1_565 180.0 n O1 Na O1 1_555 5_455 90.0 n O1 Na O1 1_555 5_555 90.0 n O1 Na O2 1_555 1_555 118.865(10) n O1 Na O2 1_555 1_556 118.865(10) n O1 Na O2 1_555 3_565 61.136(10) n O1 Na O2 1_555 3_566 61.136(10) n O1 Na O1 1_565 5_455 90.0 n O1 Na O1 1_565 5_555 90.0 n O1 Na O2 1_565 1_555 61.136(10) n O1 Na O2 1_565 1_556 61.136(10) n O1 Na O2 1_565 3_565 118.865(10) n O1 Na O2 1_565 3_566 118.865(10) n O1 Na O1 5_455 5_555 180.0 n O1 Na O2 5_455 1_555 118.865(10) n O1 Na O2 5_455 1_556 118.865(10) n O1 Na O2 5_455 3_565 61.136(10) n O1 Na O2 5_455 3_566 61.136(10) n O1 Na O2 5_555 1_555 61.136(10) n O1 Na O2 5_555 1_556 61.136(10) n O1 Na O2 5_555 3_565 118.865(10) n O1 Na O2 5_555 3_566 118.865(10) n O2 Na O2 1_555 1_556 93.89(3) n O2 Na O2 1_555 3_565 86.11(3) n O2 Na O2 1_555 3_566 180.0 n O2 Na O2 1_556 3_565 179.9657 n O2 Na O2 1_556 3_566 86.11(3) n O2 Na O2 3_565 3_566 93.89(3) n O1 W O1 1_554 1_555 180.0 n O1 W O2 1_554 1_545 90.0 n O1 W O2 1_554 2_655 90.0 n O1 W O2 1_554 3_565 90.0 n O1 W O2 1_554 4_455 90.0 n O1 W O2 1_555 1_545 90.0 n O1 W O2 1_555 2_655 90.0 n O1 W O2 1_555 3_565 90.0 n O1 W O2 1_555 4_455 90.0 n O2 W O2 1_545 2_655 90.0 n O2 W O2 1_545 3_565 180.0 n O2 W O2 1_545 4_455 90.0 n O2 W O2 2_655 3_565 90.0 n O2 W O2 2_655 4_455 180.0 n O2 W O2 3_565 4_455 90.0 n Na O1 Na 1_545 1_555 180.0 n Na O1 Na 1_545 2_555 90.0 n Na O1 Na 1_545 2_655 90.0 n Na O1 W 1_545 1_555 90.0 n Na O1 W 1_545 1_556 90.0 n Na O1 Na 1_555 2_555 90.0 n Na O1 Na 1_555 2_655 90.0 n Na O1 W 1_555 1_555 90.0 n Na O1 W 1_555 1_556 90.0 n Na O1 Na 2_555 2_655 180.0 n Na O1 W 2_555 1_555 90.0 n Na O1 W 2_555 1_556 90.0 n Na O1 W 2_655 1_555 90.0 n Na O1 W 2_655 1_556 90.0 n W O1 W 1_555 1_556 180.0 n Na O2 Na 1_554 1_555 93.89(3) n Na O2 W 1_554 1_565 92.51(2) n Na O2 W 1_554 5_555 92.51(2) n Na O2 W 1_555 1_565 92.51(2) n Na O2 W 1_555 5_555 92.51(2) n W O2 W 1_565 5_555 172.63(6) 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 Na Na 1_554 3.85598(3) n Na Na 1_556 3.85598(3) n Na Na 2_555 3.850590(10) n Na Na 2_565 3.850590(10) n Na Na 2_655 3.850590(10) n Na Na 2_665 3.850590(10) n Na W 1_555 3.336270(10) n Na W 1_556 3.336270(10) n Na W 1_565 3.336270(10) n Na W 1_566 3.336270(10) n Na W 5_455 3.336270(10) n Na W 5_456 3.336270(10) n Na W 5_555 3.336270(10) n Na W 5_556 3.336270(10) n Na O1 1_555 2.722780(10) n Na O1 1_565 2.722780(10) n Na O1 5_455 2.722780(10) n Na O1 5_555 2.722780(10) n Na O2 1_555 2.6386(7) n Na O2 1_556 2.6386(7) n Na O2 2_655 2.8136(8) n Na O2 2_656 2.8136(8) n Na O2 3_565 2.6386(7) n Na O2 3_566 2.6386(7) n Na O2 4_465 2.8136(8) n Na O2 4_466 2.8136(8) n W Na 1_544 3.336270(10) n W Na 1_545 3.336270(10) n W Na 1_554 3.336270(10) n W Na 1_555 3.336270(10) n W Na 2_554 3.336270(10) n W Na 2_555 3.336270(10) n W Na 2_654 3.336270(10) n W Na 2_655 3.336270(10) n W O1 1_554 1.927990(10) n W O1 1_555 1.927990(10) n W O2 1_545 1.92928(7) n W O2 2_655 1.92928(7) n W O2 3_565 1.92928(7) n W O2 4_455 1.92928(7) n O1 Na 1_545 2.722780(10) n O1 Na 1_555 2.722780(10) n O1 Na 2_555 2.722780(10) n O1 Na 2_655 2.722780(10) n O1 W 1_555 1.927990(10) n O1 W 1_556 1.927990(10) n O2 Na 1_554 2.6386(7) n O2 Na 1_555 2.6386(7) n O2 Na 2_664 2.8136(8) n O2 Na 2_665 2.8136(8) n O2 W 1_565 1.92928(7) n O2 W 5_555 1.92928(7) n