#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000024.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_1000024 _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 55 _[local]_cod_duplicate_entry 2008330 loop_ _publ_author_name 'Yamane, Hisanori' 'Sakamoto, Takashi' 'Kubota, Shun-ichi' 'Shimada, Masahiko' _publ_section_title ; Gd~3~GaO~6~ by X-ray powder diffraction ; _journal_issue APR99 _journal_page_first 479 _journal_page_last 481 _journal_year 1999 _chemical_formula_iupac 'Gd3 Ga O6' _chemical_formula_structural Gd~3~(GaO~4~)O~2~ _chemical_formula_sum 'Ga Gd3 O6' _[local]_cod_chemical_formula_sum_orig 'Gd3 Ga O6' _chemical_formula_weight 637.47 _chemical_name_common 'gadolinium gallium oxide' _chemical_name_systematic ; trigadolinium galium oxide ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c 21' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.99280(10) _cell_length_b 11.2809(2) _cell_length_c 5.48116(9) _cell_measurement_temperature 293(2) _cell_volume 556.05(2) _computing_data_collection 'RISM (Rigaku Corporation, 1995)' _computing_molecular_graphics 'ATOMS (Dowty, 1998)' _computing_structure_refinement 'RIETAN97 (Izumi, 1997)' _computing_structure_solution 'EXPO (Altomare et al., 1998)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device RIGAKU_RINT2500V _diffrn_measurement_method '\q/2\q step scans' _diffrn_radiation_source 'RIGAKU_RINT2500V rotaing Cu anode' _diffrn_radiation_type 'Cu K\a~1~,\a~2~' _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_theta_max 59.98 _diffrn_reflns_theta_min 6.29 _exptl_absorpt_coefficient_mu 246.9 _exptl_crystal_density_diffrn 7.615 _refine_ls_goodness_of_fit_all 1.3236 _refine_ls_number_constraints 4 _refine_ls_number_parameters 43 _refine_ls_R_factor_all .0247 _refine_ls_shift/esd_max <0.001 _refine_ls_shift/esd_mean 0.00 _reflns_number_total 248 _[local]_cod_data_source_file br1230.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+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_occupancy Gd1 0.19320(14) 0.10615(14) 0.44679(9) 0.0008(4) 1.0 Gd2 0 0.3958(2) 0.4029(9) 0.0008 1.0 Ga 0 0.1947(4) 0 0.0003(13) 1.0 O1 0.155(2) 0.2512(14) 0.183(3) 0.004(3) 1.0 O2 0.338(2) 0.013(2) 0.219(5) 0.004 1.0 O3 0 0.049(2) 0.167(5) 0.004 1.0 O4 0 0.202(2) 0.661(4) 0.004 1.0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga -8.838 11.916 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -1.285 0.776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_radiation_wavelength '1.540562, 1.544390' 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 O1 Ga O4 . 1_554 122.1(7) yes O1 Ga O3 . . 92.2(8) yes O1 Ga O1 . 4_555 99.0(12) yes O4 Ga O3 1_554 . 121.8(12) yes O4 Ga O1 1_554 4_555 122.1(7) yes O3 Ga O1 . 4_555 92.2(8) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Gd1 O2 . 2.08(2) yes Gd1 O1 . 2.21(2) yes Gd1 O4 . 2.36(2) yes Gd1 O2 3_555 2.39(2) yes Gd1 O3 . 2.41(2) yes Gd1 O1 6_555 2.48(2) yes Gd1 O3 2_555 2.74(2) yes Gd2 O2 8_555 2.21(2) yes Gd2 O2 5_455 2.21(2) yes Gd2 O1 . 2.46(2) yes Gd2 O1 4_555 2.46(2) yes Gd2 O2 6_555 2.49(2) yes Gd2 O2 7_455 2.49(2) yes Gd2 O4 . 2.60(2) yes Ga O1 . 1.83(2) yes Ga O1 4_555 1.83(2) yes Ga O4 1_554 1.86(2) yes Ga O3 . 1.89(2) yes _cod_database_code 1000024