#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/30/2013037.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_2013037 loop_ _publ_author_name 'Kirik, Sergei D.' 'Zaitseva, Julia N.' 'Yakimov, Igor S.' 'Golovnev, Nikolay N.' _publ_section_title ; LiNa~2~AlF~6~: a powder structure solution ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i159 _journal_page_last i160 _journal_paper_doi 10.1107/S0108270102018462 _journal_volume 58 _journal_year 2002 _chemical_formula_analytical 'Al F6 Li Na2' _chemical_formula_iupac 'Li Na2 Al F6' _chemical_formula_moiety 'Al F6 Li Na2' _chemical_formula_structural 'Al F6 Li Na2' _chemical_formula_sum 'Al F6 Li Na2' _chemical_formula_weight 193.892 _chemical_name_common 'lithium sodium aluminium fluoride' _chemical_name_systematic ; lithium disodium aluminium hexafluoride ; _chemical_temperature_decomposition 1053 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 90.005(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.2863(4) _cell_length_b 5.3603(4) _cell_length_c 7.5025(6) _cell_measurement_temperature 293 _cell_volume 212.59(3) _computing_cell_refinement 'modified Rietveld program DBWM' _computing_data_collection 'DRON-4 data collection software' _computing_data_reduction 'XDIG (local program)' _computing_molecular_graphics 'XP (Siemens, 19??)' _computing_structure_refinement 'modified Rietveld program DBWM' _computing_structure_solution 'Patterson and Fourier synthesis (local program)' _diffrn_ambient_temperature 295.0(10) _diffrn_measurement_device_type 'DRON-4 powder diffractometer' _diffrn_radiation_monochromator graphite _refine_ls_goodness_of_fit_all 1.85 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 40 _refine_ls_number_restraints 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme sigma _cod_data_source_file iz1026.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' tag was changed to '_chemical_temperature_decomposition' since the value had been 'decomp. 1053 K'. The value 'decomp. 1053 K' was changed to '1053'. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' tag was changed to '_chemical_temperature_decomposition' since the value had been 'decomp. 1053 K'. The value 'decomp. 1053 K' was changed to '1053'. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 212.59 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2013037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z 3 1/2-x,y+1/2,1/2-z 4 1/2+x,1/2-y,1/2+z 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 Al 0.0000 0.0000 0.0000 0.0087(6) Uiso 1.00 Al Li 0.0000 0.0000 0.5000 0.014(2) Uiso 1.00 Li Na -0.0078(7) 0.4658(3) 0.2506(6) 0.022(6) Uiso 1.00 Na F1 0.0733(6) 0.0191(4) 0.2328(9) 0.0170(10) Uiso 1.00 F F2 0.2232(7) 0.3092(7) 0.5341(9) 0.0150(10) Uiso 1.00 F F3 0.1941(6) 0.2730(6) 0.9632(7) 0.0140(10) Uiso 1.00 F loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F F 0.069 0.053 'Cromer (1971). Int. Tables Vol. IV' Na Na 0.129 0.124 'Cromer (1971). Int. Tables Vol. IV' Al Al 0.204 0.246 'Cromer (1971). Int. Tables Vol. IV' Li Li 0.001 0.000 'Cromer (1971). Int. Tables Vol. IV' loop_ _diffrn_radiation_type _diffrn_radiation_wavelength CuK\a 1.5418 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 F1 Al F2 . 3_545 89.7(2) yes F1 Al F2 . 4_454 90.3(2) yes F1 Al F3 . 1_554 88.85(19) yes F2 Al F3 4_454 1_554 91.3(2) yes F1 Al F3 . 2_556 91.15(19) yes F2 Al F3 4_454 2_556 88.7(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Li F3 . 3_546 2.042(3) yes Na F3 . 2_566 2.346(6) yes Al F2 . 3_545 1.803(4) yes Na F3 1_556 . 2.618(6) yes Al F3 . 1_554 1.808(3) yes Li F1 . . 2.044(7) yes Al F1 . . 1.792(7) yes Li F2 . 2_556 2.051(4) yes Na F1 . 3_555 2.318(5) yes Na F2 . . 2.592(7) yes Na F1 . . 2.436(3) yes Na F2 2_566 . 2.315(7) yes Na F2 . 4_454 2.614(6) yes Na F3 4_555 . 2.582(6) yes