#------------------------------------------------------------------------------ #$Date: 2020-03-04 11:29:46 +0200 (Wed, 04 Mar 2020) $ #$Revision: 248761 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557462.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557462 loop_ _publ_author_name 'Ahman, Johan' 'Svensson, Goran' 'Albertsson, Jorgen' _publ_section_title ; Structure of LiGa5O8 ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 391 _journal_page_last 394 _journal_paper_doi 10.3891/acta.chem.scand.50-0391 _journal_volume 50 _journal_year 1996 _chemical_formula_sum 'Ga5 Li O8' _chemical_formula_weight 483.54 _chemical_name_common LiGaO8 _space_group_IT_number 212 _space_group_name_Hall 'P 4acd 2ab 3' _space_group_name_H-M_alt 'P 43 3 2' _symmetry_cell_setting cubic _symmetry_Int_Tables_number 212 _symmetry_space_group_name_Hall 'P 4acd 2ab 3' _symmetry_space_group_name_H-M 'P 43 3 2' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 8.2023(6) _cell_length_b 8.2023(6) _cell_length_c 8.2023(6) _cell_volume 551.83(7) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 24.05 _exptl_crystal_density_diffrn 5.82 _exptl_crystal_F_000 888 _refine_ls_goodness_of_fit_ref 1.44 _refine_ls_number_parameters 26 _refine_ls_number_reflns 544 _refine_ls_R_factor_gt 0.036 _refine_ls_wR_factor_gt 0.044 _cod_data_source_file Acta-Chem-Scand-1996-50-391.cif _cod_data_source_block 1 _cod_original_cell_volume 551.83(12) _cod_database_code 1557462 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 3/4-y,1/4+x,3/4+z 3 1/2-x,-y,1/2+z 4 3/4+y,3/4-x,1/4+z 5 1/2+x,1/2-y,-z 6 1/4+y,3/4+x,3/4-z 7 -x,1/2+y,1/2-z 8 1/4-y,1/4-x,1/4-z 9 z,x,y 10 3/4-x,1/4+z,3/4+y 11 1/2-z,-x,1/2+y 12 3/4+x,3/4-z,1/4+y 13 1/2+z,1/2-x,-y 14 1/4+x,3/4+z,3/4-y 15 -z,1/2+x,1/2-y 16 1/4-x,1/4-z,1/4-y 17 y,z,x 18 1/4-z,1/4-y,1/4-x 19 3/4-z,1/4+y,3/4+x 20 1/4+z,3/4+y,3/4-x 21 3/4+z,3/4-y,1/4+x 22 1/2+y,1/2-z,-x 23 1/2-y,-z,1/2+x 24 -y,1/2+z,1/2-x loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group GaL Ga Uiso 0.37500 0.63018(4) 0.38018(4) 0.414(2) 0.0034(1) . . . . Ga2 Ga Uiso 0.25173(4) 0.25173(4) 0.25173(4) 0.333 0.0034(1) . . . . Ga3 Ga Uiso 0.12500 0.87500 0.37500 0.090(1) 0.0149(4) . . . . O1 O Uiso 0.3844(3) 0.3844(3) 0.3844(3) 0.333 0.0048(3) . . . . O2 O Uiso 0.1339(3) 0.6283(3) 0.3679(2) 1.000 0.0050(4) . . . . Li1 Li Uiso 0.12500 0.87500 0.37500 0.077(1) 0.0241(4) . . . . Li2 Li Uiso 0.37500 0.6302(4) 0.3802(4) 0.085(2) 0.0123(1) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 GaL O2 93.68(9) . . 4_455 yes O2 GaL O2 175.25(9) . . 10_554 yes O2 GaL O2 89.48(10) . . 24_655 yes O2 GaL O2 89.48(10) 4_455 . 10_554 yes O2 GaL O2 96.79(10) 4_455 . 24_655 yes O2 GaL O2 93.68(9) 10_554 . 24_655 yes O1 Ga2 O2 109.42(10) . . 2_554 yes O1 Ga2 O2 109.42(10) . . 14_545 yes O1 Ga2 O2 109.42(10) . . 21_455 yes O2 Ga2 O2 109.52(9) 2_554 . 14_545 yes O2 Ga2 O2 109.52(9) 2_554 . 21_455 yes O2 Ga2 O2 109.52(9) 14_545 . 21_455 yes O2 Ga3 O2 94.18(10) . . 6_455 yes O2 Ga3 O2 86.23(8) . . 11_564 yes O2 Ga3 O2 93.37(7) . . 16_566 yes O2 Ga3 O2 179.41(9) . . 21_465 yes O2 Ga3 O2 86.23(8) . . 24_655 yes O2 Ga3 O2 93.37(7) 6_455 . 11_564 yes O2 Ga3 O2 86.23(8) 6_455 . 16_566 yes O2 Ga3 O2 86.23(8) 6_455 . 21_465 yes O2 Ga3 O2 179.41(8) 6_455 . 24_655 yes O2 Ga3 O2 179.41(8) 11_564 . 16_566 yes O2 Ga3 O2 94.18(10) 11_564 . 21_465 yes O2 Ga3 O2 86.23(8) 11_564 . 24_655 yes O2 Ga3 O2 86.23(8) 16_566 . 21_465 yes O2 Ga3 O2 94.18(10) 16_566 . 24_655 yes O2 Ga3 O2 93.37(7) 21_465 . 24_655 yes GaL O2 GaL 96.31(9) . . 2_554 yes GaL O2 GaL 96.31(9) . . 11_564 yes GaL O2 GaL 96.31(9) 2_554 . 10_554 yes GaL O2 GaL 96.31(9) 10_554 . 11_564 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag GaL O2 1.980(2) . . yes GaL O2 1.9535(17) . 4_455 yes GaL O2 1.980(2) . 10_554 yes GaL O2 1.9535(17) . 24_655 yes Ga2 O1 1.885(2) . . yes Ga2 O2 1.876(2) . 2_554 yes Ga2 O2 1.876(2) . 14_545 yes Ga2 O2 1.876(2) . 21_455 yes Ga3 O2 2.026(2) . . yes Ga3 O2 2.026(2) . 6_455 yes Ga3 O2 2.026(2) . 11_564 yes Ga3 O2 2.026(2) . 16_566 yes Ga3 O2 2.026(2) . 21_465 yes Ga3 O2 2.026(2) . 24_655 yes