#------------------------------------------------------------------------------ #$Date: 2016-02-14 04:40:26 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/50/2105059.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_2105059 loop_ _publ_author_name 'Orosel, Denis' 'Dinnebier, Robert E.' 'Blatov, Vladislav A.' 'Jansen, Martin' _publ_section_title ; Structure of a new high-pressure--high-temperature modification of antimony(III) oxide, \g-Sb~2~O~3~, from high-resolution synchrotron powder diffraction data ; _journal_coeditor_code KD5053 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1 _journal_page_last 7 _journal_paper_doi 10.1107/S0108768111046751 _journal_volume 68 _journal_year 2012 _chemical_formula_analytical 'O3 Sb2' _chemical_formula_moiety 'O3 Sb2' _chemical_formula_structural 'O3 Sb2' _chemical_formula_sum 'O3 Sb2' _chemical_formula_weight 291.4982 _chemical_name_systematic 'Antimony (III) trioxide' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_type_scat_source 'International Tables' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_formula_units_Z 8 _cell_length_a 11.64110(10) _cell_length_b 7.5666 _cell_length_c 7.4771 _cell_measurement_temperature 298 _cell_volume 658.609(6) _computing_cell_refinement 'TOPAS v4.1, Bruker-AXS, 2007' _computing_molecular_graphics 'Diamond v3.1, Crystal Impact, 2011' _computing_structure_refinement 'TOPAS v4.1, Bruker-AXS, 2007' _computing_structure_solution 'Endeavour v1.4, Cyrstal-Impact, 2000-2006' _diffrn_ambient_temperature 298 _diffrn_measurement_device_type 'multianalyser stage' _diffrn_radiation_monochromator Si(111) _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.24804 _pd_instr_location 'ESRF, Grenoble' _pd_meas_2theta_range_inc 0.002 _pd_meas_2theta_range_max 25.84 _pd_meas_2theta_range_min 1.0 _pd_proc_2theta_range_inc 0.002 _pd_proc_2theta_range_max 25.84 _pd_proc_2theta_range_min 1.0 _pd_proc_ls_prof_R_factor 0.0427 _pd_proc_ls_prof_wR_expected 0.0205 _pd_proc_ls_prof_wR_factor 0.0666 _pd_proc_wavelength 0.24804 _refine_ls_number_parameters 82 _cod_data_source_file kd5053.cif _cod_data_source_block I _cod_original_cell_volume 658.6 _cod_original_sg_symbol_Hall P_2ac_2ab _cod_database_code 2105059 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_symmetry_multiplicity Sb Sb1 0.2342(2) 0.4688(2) 0.4711(3) 0.50(10) 1.000 4 Sb Sb2 0.5116(2) 0.1844(2) 0.2784(2) 0.70(10) 1.000 4 Sb Sb3 0.0050(2) 0.2450(2) 0.2421(3) 0.70(10) 1.000 4 Sb Sb4 0.2382(2) 0.0095(3) 0.0142(3) 0.70(10) 1.000 4 O O1 0.4097(14) 0.4768(19) 0.162(2) 0.2(3) 1.000 4 O O2 0.1540(14) 0.403(2) 0.263(2) 1.4(4) 1.000 4 O O3 0.1029(14) 0.0264(18) 0.1951(19) 0.1(3) 1.000 4 O O4 0.0043(18) 0.1803(15) 0.5063(19) 1.5(3) 1.000 4 O O5 0.2481(16) 0.2408(19) 0.6186(19) 1.1(4) 1.000 4 O O6 0.3596(16) 0.0479(19) 0.301(3) 1.4(4) 1.000 4 loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Sb 3 1.200 O -2 1.200