#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_FA0.1Cs0.9PbI3_nopreforientation _pd_phase_name 'FA0.1Cs0.9PbI3 NC no preferential orientation' _cell_length_a 8.6627(19) _cell_length_b 8.8252(19) _cell_length_c 12.4936(26) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 955.13(17) _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_H-M_alt 'P b n m' _space_group_name_Hall '-P 2c 2ab' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,z 3 1/2+x,1/2-y,1/2+z 4 -x,-y,1/2+z 5 -x,-y,-z 6 1/2+x,1/2-y,-z 7 1/2-x,1/2+y,1/2-z 8 x,y,1/2-z _diffrn_ambient_temperature 300 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.976 _pd_calc_method 'Rietveld Refinement' _computing_structure_refinement 'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)' _refine_ls_number_parameters 13 _refine_ls_goodness_of_fit_all 0.669 _refine_ls_wR_factor_obs 0.14416 _refine_ls_matrix_type full loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Pb1 Pb 0.00000 0.00000 0.50000 1.000 Uiso 0.0829(15) 4 Cs1 Cs -0.02821 0.46112 0.25000 0.900 Uiso 0.143 4 FA1 Mn -0.02821 0.46112 0.25000 0.100 Uiso 0.143 4 I1 I 0.1970(7) 0.2954(7) 0.5320(4) 1.000 Uiso 0.0932(18) 8 I2 I -0.0374(7) -0.0029(10) 0.75000 1.000 Uiso 0.0621(29) 4 loop_ _atom_type_symbol _atom_type_number_in_cell Cs 3.6 I 12 Mn 0.4 Pb 4