#------------------------------------------------------------------------------ #$Date: 2013-04-26 14:14:32 +0300 (Fri, 26 Apr 2013) $ #$Revision: 82146 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/00/2310031.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_2310031 loop_ _publ_author_name 'Michiue, Yuichi' 'Kimizuka, Noboru' 'Kanke, Yasushi' 'Mori, Takao' _publ_section_title ; Structure of (Ga~2~O~3~)~2~(ZnO)~13~ and a unified description of the homologous series (Ga~2~O~3~)~2~(ZnO)~2~~n~+1 ; _journal_coeditor_code DK5003 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 250 _journal_page_last 260 _journal_volume 68 _journal_year 2012 _chemical_formula_sum 'Ga0.889 O4.222 Zn2.889' _chemical_formula_weight 318.4 _chemical_name_systematic ' ?' _space_group_ssg_name C2/m(\a0\g)00 _symmetry_cell_setting monoclinic _cell_angle_alpha 90 _cell_angle_beta 105.90(10) _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 19.66(4) _cell_length_b 3.2487(5) _cell_length_c 1.6065(12) _cell_measurement_temperature 293 _cell_modulation_dimension 1 _cell_subsystems_number 2 _cell_volume 98.7(2) _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.98 _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0875 _diffrn_reflns_av_sigmaI/netI 0.0756 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_index_m_1_max 8 _diffrn_reflns_limit_index_m_1_min -8 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 3 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_number 14188 _diffrn_reflns_theta_full 45.38 _diffrn_reflns_theta_max 45.38 _diffrn_reflns_theta_min 2.7 _exptl_absorpt_coefficient_mu 23.236 _exptl_crystal_density_diffrn 5.3552 _exptl_crystal_F_000 157 _refine_diff_density_max 3.28 _refine_diff_density_min -3.55 _refine_ls_extinction_coef 310(20) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_all 2.98 _refine_ls_goodness_of_fit_gt 2.72 _refine_ls_number_constraints 13 _refine_ls_number_parameters 179 _refine_ls_number_reflns 7763 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1130 _refine_ls_R_factor_gt 0.0656 _refine_ls_shift/su_max 0.0350 _refine_ls_shift/su_mean 0.0045 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0001I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.2022 _refine_ls_wR_factor_gt 0.1421 _reflns_number_gt 4676 _reflns_number_total 7763 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file dk5003.cif _[local]_cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius ; _cod_database_code 2310031 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 17 _jana_cell_commen_t_section_1 0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_subsystem_code Zn1 Zn 0.1829(3) 0 -0.1054(8) Uani 0.0130(6) 4 0.7647 d 1 Zn1a Zn 1.97979(18) 0 0.012(3) Uani 0.0440(16) 4 0.0208(2) d 1 Zn1b Zn 1.95398(10) 0.5 0.0088(14) Uani 0.0095(5) 4 0.0241(2) d 1 Zn2 Zn 0.38666(11) 0 0.0873(3) Uani 0.0064(5) 4 0.7647 d 1 Ga1 Ga 0.1829(3) 0 -0.1054(8) Uani 0.0130(6) 4 0.2353 d 1 Ga1a Ga 1.97979(18) 0 0.012(3) Uani 0.0440(16) 4 0.00641(6) d 1 Ga1b Ga 1.95398(10) 0.5 0.0088(14) Uani 0.0095(5) 4 0.00743(6) d 1 Ga2 Ga 0.38666(11) 0 0.0873(3) Uani 0.0064(5) 4 0.2353 d 1 O1 O 0.8835(10) 0 0.428(2) Uani 0.0166(12) 4 1 d 2 O2 O 0.8865(8) 0 0.566(2) Uani 0.0204(10) 4 1 d 2 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Zn1 Zn 0.0080(8) 0.0097(9) 0.0223(11) 0 0.0057(8) 0 Zn1a Zn 0.0149(13) 0.073(4) 0.048(2) 0 0.0152(14) 0 Zn1b Zn 0.0066(7) 0.0121(10) 0.0100(8) 0 0.0024(6) 0 Zn2 Zn 0.0075(7) 0.0044(9) 0.0060(10) 0 -0.0003(7) 0 Ga1 Ga 0.0080(8) 0.0097(9) 0.0223(11) 0 0.0057(8) 0 Ga1a Ga 0.0149(13) 0.073(4) 0.048(2) 0 0.0152(14) 0 Ga1b Ga 0.0066(7) 0.0121(10) 0.0100(8) 0 0.0024(6) 0 Ga2 Ga 0.0075(7) 0.0044(9) 0.0060(10) 0 -0.0003(7) 0 O1 O 0.0164(17) 0.011(2) 0.021(2) 0 0.0027(15) 0 O2 O 0.0129(11) 0.019(2) 0.0255(18) 0 -0.0010(12) 0 loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Zn1 x 1 0 0 Zn1 y 1 0 0 Zn1 z 1 0 0 Zn1 x 2 0 -0.0058(4) Zn1 y 2 0 0 Zn1 z 2 0 -0.260(6) Zn1 x 3 0.0105(3) 0.0132(8) Zn1 y 3 0 0 Zn1 z 3 0.096(5) 0.411(12) Zn1 x 4 -0.0171(5) -0.0122(6) Zn1 y 4 0 0 Zn1 z 4 -0.220(8) -0.295(9) Zn1 x 5 0.0108(3) 0.0035(2) Zn1 y 5 0 0 Zn1 z 5 0.156(4) 0.088(3) Zn2 x 1 0 0 Zn2 y 1 0 0 Zn2 z 1 0 0 Zn2 x 2 0 -0.0050(4) Zn2 y 2 0 0 Zn2 z 2 0 -0.065(5) Zn2 x 3 -0.00342(8) -0.0051(7) Zn2 y 3 0 0 Zn2 z 3 -0.0127(11) -0.019(11) Zn2 x 4 -0.00423(13) -0.0004(7) Zn2 y 4 0 0 Zn2 z 4 0.010(2) 0.022(11) Zn2 x 5 -0.00236(9) 0.0003(3) Zn2 y 5 0 0 Zn2 z 5 0.0478(14) 0.019(4) Ga1 x 1 0 0 Ga1 y 1 0 0 Ga1 z 1 0 0 Ga1 x 2 0 -0.0058(4) Ga1 y 2 0 0 Ga1 z 2 0 -0.260(6) Ga1 x 3 0.0105(3) 0.0132(8) Ga1 y 3 0 0 Ga1 z 3 0.096(5) 0.411(12) Ga1 x 4 -0.0171(5) -0.0122(6) Ga1 y 4 0 0 Ga1 z 4 -0.220(8) -0.295(9) Ga1 x 5 0.0108(3) 0.0035(2) Ga1 y 5 0 0 Ga1 z 5 0.156(4) 0.088(3) Ga2 x 1 0 0 Ga2 y 1 0 0 Ga2 z 1 0 0 Ga2 x 2 0 -0.0050(4) Ga2 y 2 0 0 Ga2 z 2 0 -0.065(5) Ga2 x 3 -0.00342(8) -0.0051(7) Ga2 y 3 0 0 Ga2 z 3 -0.0127(11) -0.019(11) Ga2 x 4 -0.00423(13) -0.0004(7) Ga2 y 4 0 0 Ga2 z 4 0.010(2) 0.022(11) Ga2 x 5 -0.00236(9) 0.0003(3) Ga2 y 5 0 0 Ga2 z 5 0.0478(14) 0.019(4) O1 x 1 0 0 O1 y 1 0 0 O1 z 1 0 0 O1 x 2 0 -0.0121(4) O1 y 2 0 0 O1 z 2 0 -0.089(6) O1 x 3 0.0009(3) -0.0028(10) O1 y 3 0 0 O1 z 3 -0.024(5) -0.115(15) O1 x 4 -0.0001(3) 0.0041(10) O1 y 4 0 0 O1 z 4 0.087(4) 0.114(16) O1 x 5 0.0025(3) -0.0024(6) O1 y 5 0 0 O1 z 5 0.006(4) -0.080(9) O2 x 1 0 0 O2 y 1 0 0 O2 z 1 0 0 O2 x 2 0 0.0156(14) O2 y 2 0 0 O2 z 2 0 -0.20(2) O2 x 3 0.0004(4) 0.009(3) O2 y 3 0 0 O2 z 3 -0.052(6) -0.21(5) O2 x 4 -0.0003(6) 0.006(3) O2 y 4 0 0 O2 z 4 -0.158(9) -0.17(5) O2 x 5 -0.0002(5) 0.0022(12) O2 y 5 0 0 O2 z 5 -0.087(7) -0.06(2) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w Zn1 1.5882 0 0 -0.03561(5) 0.4706 Zn2 -1.4118 0 0 0.505138(19) 0.4706 Ga1 1.5882 0 0 -0.03561(5) 0.4706 Ga2 -1.4118 0 0 0.505138(19) 0.4706 O1 1.9737 0 0 -0.00378(13) 0.5263 O2 -1.5987 0 0 0.50350(12) 0.4737 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_fourier_wave_vector_q1_coeff 1 1 2 2 3 3 4 4 5 5 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn1a 0.23598(17) 0.0588 Zn1b 0.23581(8) 0.0588 Ga1a 0.23598(17) 0.0588 Ga1b 0.23581(8) 0.0588 loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Zn1 U11 1 0 0 Zn1 U22 1 0 0 Zn1 U33 1 0 0 Zn1 U12 1 0 0 Zn1 U13 1 0 0 Zn1 U23 1 0 0 Zn1 U11 2 0.007(2) -0.0043(11) Zn1 U22 2 -0.012(3) 0.0059(13) Zn1 U33 2 -0.010(3) -0.0013(16) Zn1 U12 2 0 0 Zn1 U13 2 0.003(2) -0.0037(11) Zn1 U23 2 0 0 Zn1 U11 3 -0.006(2) 0.0060(19) Zn1 U22 3 0.011(3) -0.010(2) Zn1 U33 3 0.015(4) -0.007(3) Zn1 U12 3 0 0 Zn1 U13 3 0.001(2) 0.0020(19) Zn1 U23 3 0 0 Zn1 U11 4 0.0004(10) -0.0030(11) Zn1 U22 4 -0.0040(12) 0.0056(13) Zn1 U33 4 -0.0111(15) 0.0027(16) Zn1 U12 4 0 0 Zn1 U13 4 -0.0035(10) -0.0011(11) Zn1 U23 4 0 0 Zn2 U11 1 0 0 Zn2 U22 1 0 0 Zn2 U33 1 0 0 Zn2 U12 1 0 0 Zn2 U13 1 0 0 Zn2 U23 1 0 0 Zn2 U11 2 -0.002(2) -0.0002(2) Zn2 U22 2 0.005(3) 0.0003(3) Zn2 U33 2 0.038(3) 0.0040(3) Zn2 U12 2 0 0 Zn2 U13 2 0.003(2) -0.00004(19) Zn2 U23 2 0 0 Zn2 U11 3 -0.002(3) -0.0001(2) Zn2 U22 3 0.008(4) -0.0002(3) Zn2 U33 3 0.044(4) 0.0018(3) Zn2 U12 3 0 0 Zn2 U13 3 0.004(3) -0.0004(2) Zn2 U23 3 0 0 Zn2 U11 4 -0.0006(12) 0 Zn2 U22 4 0.0031(17) 0 Zn2 U33 4 0.0174(18) 0 Zn2 U12 4 0 0 Zn2 U13 4 0.0026(13) 0 Zn2 U23 4 0 0 Ga1 U11 1 0 0 Ga1 U22 1 0 0 Ga1 U33 1 0 0 Ga1 U12 1 0 0 Ga1 U13 1 0 0 Ga1 U23 1 0 0 Ga1 U11 2 0.007(2) -0.0043(11) Ga1 U22 2 -0.012(3) 0.0059(13) Ga1 U33 2 -0.010(3) -0.0013(16) Ga1 U12 2 0 0 Ga1 U13 2 0.003(2) -0.0037(11) Ga1 U23 2 0 0 Ga1 U11 3 -0.006(2) 0.0060(19) Ga1 U22 3 0.011(3) -0.010(2) Ga1 U33 3 0.015(4) -0.007(3) Ga1 U12 3 0 0 Ga1 U13 3 0.001(2) 0.0020(19) Ga1 U23 3 0 0 Ga1 U11 4 0.0004(10) -0.0030(11) Ga1 U22 4 -0.0040(12) 0.0056(13) Ga1 U33 4 -0.0111(15) 0.0027(16) Ga1 U12 4 0 0 Ga1 U13 4 -0.0035(10) -0.0011(11) Ga1 U23 4 0 0 Ga2 U11 1 0 0 Ga2 U22 1 0 0 Ga2 U33 1 0 0 Ga2 U12 1 0 0 Ga2 U13 1 0 0 Ga2 U23 1 0 0 Ga2 U11 2 -0.002(2) -0.0002(2) Ga2 U22 2 0.005(3) 0.0003(3) Ga2 U33 2 0.038(3) 0.0040(3) Ga2 U12 2 0 0 Ga2 U13 2 0.003(2) -0.00004(19) Ga2 U23 2 0 0 Ga2 U11 3 -0.002(3) -0.0001(2) Ga2 U22 3 0.008(4) -0.0002(3) Ga2 U33 3 0.044(4) 0.0018(3) Ga2 U12 3 0 0 Ga2 U13 3 0.004(3) -0.0004(2) Ga2 U23 3 0 0 Ga2 U11 4 -0.0006(12) 0 Ga2 U22 4 0.0031(17) 0 Ga2 U33 4 0.0174(18) 0 Ga2 U12 4 0 0 Ga2 U13 4 0.0026(13) 0 Ga2 U23 4 0 0 O1 U11 1 0 0 O1 U22 1 0 0 O1 U33 1 0 0 O1 U12 1 0 0 O1 U13 1 0 0 O1 U23 1 0 0 O1 U11 2 0.003(6) -0.0053(17) O1 U22 2 0.008(8) -0.018(3) O1 U33 2 0.061(7) -0.005(2) O1 U12 2 0 0 O1 U13 2 0.014(5) -0.0015(16) O1 U23 2 0 0 O1 U11 3 0.000(7) 0.006(2) O1 U22 3 -0.031(11) 0.021(4) O1 U33 3 -0.041(9) 0.000(2) O1 U12 3 0 0 O1 U13 3 -0.020(7) 0.0046(18) O1 U23 3 0 0 O1 U11 4 0.005(4) -0.003(2) O1 U22 4 0.019(6) -0.002(3) O1 U33 4 0.037(6) -0.001(3) O1 U12 4 0 0 O1 U13 4 0.014(4) 0.001(2) O1 U23 4 0 0 O2 U11 1 0 0 O2 U22 1 0 0 O2 U33 1 0 0 O2 U12 1 0 0 O2 U13 1 0 0 O2 U23 1 0 0 O2 U11 2 -0.003(3) 0.0016(12) O2 U22 2 -0.025(4) 0.011(2) O2 U33 2 -0.001(3) 0.0032(17) O2 U12 2 0 0 O2 U13 2 -0.002(2) -0.0005(12) O2 U23 2 0 0 O2 U11 3 -0.004(2) 0.0014(15) O2 U22 3 -0.017(4) 0.013(3) O2 U33 3 -0.015(3) 0.009(2) O2 U12 3 0 0 O2 U13 3 0.004(2) -0.0031(14) O2 U23 3 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga 0.2307 1.6083 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 1 0 0 0 0 1 2 0 0 0 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.058824