# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Wilson Crichton' 'Pierre Bouvier' 'Andrzej Grzechnik' 'Bjorn Winkler' _publ_contact_author_name 'Wilson Crichton' _publ_contact_author_email CRICHTON@ESRF.FR _publ_section_title ; Revised structural behaviour of LaF3 at high pressures ; # Attachment 'B925817E_data.cif' #============================================================================== data_LaF3-II _database_code_depnum_ccdc_archive 'CCDC 757332' #TrackingRef 'B925817E_data.cif' _chemical_name_systematic ? #Added by publCIF _computing_publication_material publcif #Added by publCIF _computing_molecular_graphics endeavour #Added by publCIF _computing_structure_refinement Rietica #Added by publCIF _computing_structure_solution ? #Added by publCIF _computing_data_reduction ? #Added by publCIF _computing_cell_refinement crysfire #Added by publCIF _computing_data_collection fit2d #Added by publCIF _refine_ls_matrix_type ? #Added by publCIF _diffrn_ambient_pressure 25.1E6 #Added by publCIF _diffrn_ambient_temperature 298 #Added by publCIF _diffrn_radiation_monochromator 'Si 111' #Added by publCIF _diffrn_radiation_source synchrotron #Added by publCIF _diffrn_measurement_device_type ID27 #Added by publCIF _exptl_crystal_density_diffrn 7.516 #Added by publCIF _diffrn_radiation_wavelength 0.3738(1) #Added by publCIF _diffrn_radiation_type synchrotron #Added by publCIF _cell_formula_units_Z 2 #Added by publCIF _exptl_crystal_colour ? #Added by publCIF _cell_measurement_pressure 25.1E6 #Added by publCIF _cell_measurement_temperature 298 #Added by publCIF _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_creation_date 09-12-07 _audit_update_record ; 09-12-07 2009-12-07 # Formatted by publCIF ; _chemical_formula_sum 'F3 La' _chemical_formula_weight 195.9 _cell_length_a 5.1223(9) _cell_length_b 4.0305(5) _cell_length_c 4.1925(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 86.56(2) _symmetry_int_tables_number 59 _symmetry_space_group_name_H-M 'P m m n' _symmetry_space_group_name_Hall '-P 2ab 2a' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '1/2-x, 1/2-y, z' 3 '1/2+x, -y, -z' 4 '-x, 1/2+y, -z' 5 '-x, -y, -z' 6 '1/2+x, 1/2+y, -z' 7 '1/2-x, y, z' 8 'x, 1/2-y, z' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond F+0 -1.000 1.150 La+0 3.000 1.060 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_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_calc_flag F_2 F -0.2500 -0.2500 0.600(5) 1.000 2 a d F_1 F -0.0061(27) 0.7500 0.210(6) 1.000 4 f d La_1 La -0.2500 0.2500 0.2902(2) 1.000 2 b d