#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$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/ # # All data on this site have been placed in the public domain by the # contributors. # ############################################################################## ### ### ### Full Paper (Acta Crystallographica Section C) ### ### ### ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section C. It conforms to the editorial and technical # # requirements of Notes for Authors for Section C, and has been peer # # reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _journal_date_recd_electronic 98-09-29 _journal_date_accepted 98-11-30 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1999 _journal_volume C55 _journal_issue APR99 _journal_page_first 479 _journal_page_last 481 _journal_paper_category FI _publ_contact_author_name 'Hisanori Yamane' _publ_contact_author_address ; Institute for Advanced Materials Processing Tohoku University 2-1-1 Katahira Sendai 980-8577 Japan ; _publ_contact_author_email yamane@iamp.tohoku.ac.jp _publ_contact_author_fax '81-22-217-5160' _publ_contact_author_phone '81-22-217-5160' _publ_section_title ; Gd~3~GaO~6~ by X-ray powder diffraction ; loop_ _publ_author_name _publ_author_address 'Yamane, Hisanori' ; Institute for Advanced Materials Processing Tohoku University 2-1-1 Katahira Aoba-ku Sendai 980-8577 Japan ; 'Sakamoto, Takashi' ; Institute for Advanced Materials Processing Tohoku University 2-1-1 Katahira Aoba-ku Sendai 980-8577 Japan ; 'Kubota, Shun-ichi' ; Institute for Advanced Materials Processing Tohoku University 2-1-1 Katahira Aoba-ku Sendai 980-8577 Japan ; 'Shimada, Masahiko' ; Institute for Advanced Materials Processing Tohoku University 2-1-1 Katahira Aoba-ku Sendai 980-8577 Japan ; _publ_section_synopsis ; Gd~3~GaO~6~ is isostructural with Er~3~GaS~6~ (Cmc2~1~). It contains distorted GaO~4~ tetrahedra and Gd atoms are in two sites of sevenfold coordination. ; data_br1230 _chemical_name_systematic ; trigadolinium galium oxide ; _chemical_name_common 'gadolinium gallium oxide' _chemical_formula_moiety ? _chemical_formula_sum 'Gd3 Ga O6' _chemical_formula_structural 'Gd~3~(GaO~4~)O~2~' _chemical_formula_analytical ? _chemical_formula_iupac 'Gd3 Ga O6' _chemical_formula_weight 637.47 _chemical_melting_point ? _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'C m c 21' _symmetry_space_group_name_Hall ? 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' _cell_length_a 8.99280(10) _cell_length_b 11.2809(2) _cell_length_c 5.48116(9) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 556.05(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 7.615 _exptl_absorpt_coefficient_mu 246.9 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_type 'Cu K\a~1~,\a~2~' loop_ _diffrn_radiation_wavelength '1.540562, 1.544390' _diffrn_radiation_source 'RIGAKU_RINT2500V rotaing Cu anode' _diffrn_radiation_monochromator ? _diffrn_measurement_device 'RIGAKU_RINT2500V' _diffrn_measurement_method '\q/2\q step scans' _diffrn_reflns_theta_min 6.29 _diffrn_reflns_theta_max 59.98 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _reflns_number_total 248 _refine_ls_structure_factor_coef ? _refine_ls_matrix_type ? _refine_ls_R_factor_all .0247 _refine_ls_goodness_of_fit_all 1.3236 _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_number_parameters 43 _refine_ls_number_restraints ? _refine_ls_number_constraints 4 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ? _refine_ls_shift/esd_max <0.001 _refine_ls_shift/esd_mean 0.00 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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' _computing_data_collection 'RISM (Rigaku Corporation, 1995)' _computing_cell_refinement '?' _computing_data_reduction '?' _computing_structure_solution 'EXPO (Altomare et al., 1998)' _computing_structure_refinement 'RIETAN97 (Izumi, 1997)' _computing_molecular_graphics 'ATOMS (Dowty, 1998)' _computing_publication_material ? 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