data_SrFBiS2 _publ_requested_journal 'Inorg. Chem.' _publ_contact_author_name 'Cedomir Petrovic' _publ_contact_author_address 'Condensed Matter Phys. & Mater. Sci. Dept., BNL, Upton, NY 11973, USA' _publ_contact_author_email petrovic@bnl.gov loop_ _publ_author_name _publ_author_address 'LEI, Hechang' 'Condensed Matter Phys. & Mater. Sci. Dept., BNL, Upton, NY 11973, USA' 'Wang, Kefeng' 'Condensed Matter Phys. & Mater. Sci. Dept., BNL, Upton, NY 11973, USA' 'Abeykoon, Milinda' 'Condensed Matter Phys. & Mater. Sci. Dept., BNL, Upton, NY 11973, USA' 'Bozin, Emil S.' 'Condensed Matter Phys. & Mater. Sci. Dept., BNL, Upton, NY 11973, USA' 'Petrovic, C.' 'Condensed Matter Phys. & Mater. Sci. Dept., BNL, Upton, NY 11973, USA' _cell_measurement_temperature 300 _cell_measurement_radiation 'X-rays, synchrotron' _cell_measurement_wavelength 0.1839 _diffrn_ambient_temperature 300 _diffrn_measurement_device_type ; X17A beamline of the National Synchrotron Light Source, BNL, Upton, USA ; _diffrn_radiation_type 'X-rays, synchrotron' _diffrn_radiation_wavelength 0.1839 _computing_structure_solution 'starting values from the literature' _refine_ls_wR_factor_all 0.138 _computing_structure_refinement GSAS loop_ _pd_phase_id _pd_phase_block_id _pd_phase_mass_% 1 SrFBiS2 84(1) 2 Bi2S3 16(1) #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- _pd_block_id SrFBiS2 _pd_phase_name SrFBiS2 _chemical_formula_sum 'Sr2 F2 Bi2 S4' _chemical_formula_weight 759.462 _cell_formula_units_Z 2 _cell_length_a 4.0790(2) _cell_length_b 4.0790(2) _cell_length_c 13.8140(5) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 229.84(2) _symmetry_cell_setting tetragonal _symmetry_int_tables_number 129 _symmetry_space_group_name_H-M 'P 4/n m m' _symmetry_space_group_name_Hall -P_4a_2a loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x,y,z' 2 '-x+1/2,-y+1/2,z' 3 '-y+1/2,x,z' 4 'y,-x+1/2,z' 5 '-x,y+1/2,-z' 6 'x+1/2,-y,-z' 7 'y+1/2,x+1/2,-z' 8 '-y,-x,-z' 9 '-x,-y,-z' 10 'x+1/2,y+1/2,-z' 11 'y+1/2,-x,-z' 12 '-y,x+1/2,-z' 13 'x,-y+1/2,z' 14 '-x+1/2,y,z' 15 '-y+1/2,-x+1/2,z' 16 'y,x,z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Sr1 Sr 0.2500 0.2500 0.1025(2) 2 c Uiso 0.0069(4) F1 F 0.7500 0.2500 0.0000 2 a Uiso 0.033(2) Bi1 Bi 0.2500 0.2500 0.6286(5) 2 c Uiso 0.0183(3) S1 S 0.2500 0.2500 0.379(3) 2 c Uiso 0.060(2) S2 S 0.2500 0.2500 0.811(2) 2 c Uiso 0.019(1)