#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004987.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_2004987 loop_ _publ_author_name '\%Ahman, J.' 'Svensson, G.' 'Albertsson, J.' _publ_contact_author ; Johan \%Ahman H\"ornell Elektrooptik - Speedglas S-780 41 Gagnef Sweden ; _publ_section_title ; A Reinvestigation of \b-Gallium Oxide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1336 _journal_page_last 1338 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '\b-Ga2 O3 ' _chemical_formula_moiety 'Ga2 O3 ' _chemical_formula_sum 'Ga2 O3' _chemical_formula_weight 187.44 _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 103.83(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.214(3) _cell_length_b 3.0371(9) _cell_length_c 5.7981(9) _cell_measurement_reflns_used 20 _cell_measurement_temperature 273.2 _cell_measurement_theta_max 43.0 _cell_measurement_theta_min 28.0 _cell_volume 208.85(9) _computing_cell_refinement 'LATCON (Schwarzenbach & King, 1992)' _computing_data_collection 'CAD4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'CRYST (Lundgren, 1982)' _computing_publication_material 'TEXSAN (Molecular Structure Corporation, 1992)' _computing_structure_refinement CRYST _computing_structure_solution CRYST _diffrn_ambient_temperature 273 _diffrn_measurement_device CAD4 _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.073 _diffrn_reflns_av_sigmaI/netI 0.03 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2787 _diffrn_reflns_theta_max 39.95 _diffrn_reflns_theta_min 2.85 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 200 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 25.469 _exptl_absorpt_correction_T_max 0.2639 _exptl_absorpt_correction_T_min 0.0983 _exptl_absorpt_correction_type 'numerical integration' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 5.961 _exptl_crystal_density_method none _exptl_crystal_description 'needle ' _exptl_crystal_F_000 344.00 _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.030 _refine_diff_density_max 2.89 _refine_diff_density_min -1.61 _refine_ls_extinction_coef 1280.00000 _refine_ls_extinction_method 'isotropic type II Gaussian (Becker & Coppens, 1975)' _refine_ls_goodness_of_fit_obs 1.08 _refine_ls_hydrogen_treatment 'no H atoms in cell' _refine_ls_matrix_type full _refine_ls_number_parameters 32 _refine_ls_number_reflns 672 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.022 _refine_ls_shift/esd_max 0.0002 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w=1/3D[\s^2^(F) + 0.025F^2^]' _refine_ls_wR_factor_obs 0.032 _reflns_number_observed 672 _reflns_number_total 1481 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file fg1144.cif _[local]_cod_data_source_block JAAGA3 _[local]_cod_cif_authors_sg_H-M 'C 2/m ' _[local]_cod_chemical_formula_sum_orig 'Ga2 O3 ' _cod_original_cell_volume 208.850(10) _cod_database_code 2004987 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x, 1/2+y,+z' ' +x, -y, +z' '1/2+x, 1/2-y,+z' ' -x, -y, -z' '1/2-x, 1/2-y,-z' ' -x, +y, -z' '1/2-x, 1/2+y,-z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ga1 0.00440(10) 0.00400(10) 0.00330(10) 0 0.00110(10) 0 Ga2 0.00380(10) 0.00380(10) 0.00410(10) 0 0.00040(10) 0 O1 0.0093(7) 0.0051(6) 0.0031(6) 0 0.0010(5) 0 O2 0.0020(5) 0.0053(6) 0.0087(7) 0 -0.0001(5) 0 O3 0.0051(6) 0.0041(5) 0.0035(6) 0 0.0015(5) 0 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 Ga1 0.09050(2) 0.0000 0.79460(5) 0.00380(10) Uani Ga2 0.15866(2) 0.5000 0.31402(5) 0.00400(10) Uani O1 0.1645(2) 0.0000 0.1098(3) 0.0060(4) Uani O2 0.1733(2) 0.0000 0.5632(4) 0.0056(4) Uani O3 -0.0041(2) 0.5000 0.2566(3) 0.0042(4) Uani loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga 0.231 1.608 'International Tables' O 0.011 0.006 'International Tables' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 -1 -1 3 1 -1 4 0 1 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 Ga1 O2 1_556 . 119.59(9) yes O1 Ga1 O3 1_556 5_556 106.79(7) yes O2 Ga1 O3 . 5_556 105.92(7) yes O3 Ga1 O3 5_556 5_566 111.90(10) yes O1 Ga2 O1 . 1_565 103.22(9) yes O1 Ga2 O2 . . 80.91(6) yes O1 Ga2 O2 . 6_556 91.87(7) yes O1 Ga2 O2 . 1_565 171.86(7) no O1 Ga2 O3 . . 94.66(7) yes O2 Ga2 O2 . 1_565 94.14(7) yes O2 Ga2 O2 . 6_556 80.91(6) yes O2 Ga2 O3 . . 91.95(7) yes O2 Ga2 O3 6_556 . 169.46(8) no Ga1 O1 Ga2 1_554 . 121.81(6) no Ga2 O1 Ga2 1_545 . 103.22(9) no Ga1 O2 Ga2 . . 122.01(6) no Ga1 O2 Ga2 . 6_556 115.48(9) no Ga2 O2 Ga2 . 1_545 94.15(8) no Ga2 O2 Ga2 . 6_556 99.09(6) no Ga1 O3 Ga1 5_556 5_566 111.90(10) no Ga1 O3 Ga2 5_556 . 123.78(5) no 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 Ga1 O1 1_556 1.835(2) yes Ga1 O2 . 1.863(2) yes Ga1 O3 5_556 1.8330(10) yes Ga2 O1 . 1.9370(10) yes Ga2 O2 . 2.0740(10) yes Ga2 O2 6_556 2.005(2) yes Ga2 O3 . 1.935(2) yes