#------------------------------------------------------------------------------ #$Date: 2014-04-03 17:34:42 +0300 (Thu, 03 Apr 2014) $ #$Revision: 108860 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300448.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_2300448 loop_ _publ_author_name 'Schreyer, Martin' 'Guo, Liangfeng' 'Thirunahari, Satyanarayana' 'Gao, Feng' 'Garland, Marc' _publ_section_title ; Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods ; _journal_coeditor_code to5064 _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 659 _journal_page_last 667 _journal_paper_doi 10.1107/S1600576714003379 _journal_volume 47 _journal_year 2014 _chemical_formula_analytical 'Al2 O3' _chemical_formula_iupac 'Al2 O3' _chemical_formula_moiety 'Al2 O3' _chemical_formula_structural 'Al2 O3' _chemical_formula_sum 'Al2 O3' _chemical_formula_weight 101.96 _chemical_name_mineral corundum _space_group_IT_number 167 _space_group_name_Hall '-R 3 2"c' _space_group_name_H-M_alt 'R -3 c :H' _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 4.758152(42) _cell_length_b 4.758152(42) _cell_length_c 12.98970(18) _cell_measurement_temperature 298 _cell_volume 254.687(5) _computing_cell_refinement 'Topas v4.2 (Bruker AXS GmbH, 2009)' _computing_data_collection unknown _computing_data_reduction 'Topas v4.2 (Bruker AXS GmbH, 2009)' _computing_molecular_graphics 'Diamond 3.1f' _computing_publication_material CSD _computing_structure_refinement 'Topas v4.2 (Bruker AXS GmbH, 2009)' _computing_structure_solution 'Topas v4.2 (Bruker AXS GmbH, 2009)' _diffrn_ambient_temperature 298 _diffrn_detector 'Proportional Counter' _diffrn_detector_type 'gas filled point detector' _diffrn_measurement_device_type 'Philips 3020' _diffrn_radiation_monochromator 'Diffracted beam Graphite' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.54180 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Cu _exptl_absorpt_coefficient_mu 12.608 _exptl_crystal_density_diffrn 3.989 _exptl_crystal_F_000 300 _pd_block_diffractogram_id al2o3_profile _pd_char_colour colourless _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 150 _pd_meas_2theta_range_min 5 _pd_meas_number_of_points 7250 _pd_meas_scan_method step _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 150 _pd_proc_2theta_range_min 5 _pd_proc_info_excluded_regions 0 _pd_proc_ls_background_function 'Chebychev of order 3, plus 1/x' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_profile_function 'fundamental parameter' _pd_proc_ls_prof_R_factor 0.118 _pd_proc_ls_prof_wR_expected 0.247 _pd_proc_ls_prof_wR_factor 0.236 _refine_ls_goodness_of_fit_all 0.095 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type fullcycle _refine_ls_number_constraints 0 _refine_ls_number_parameters 12 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 0.018 _refine_ls_shift/su_max .01 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_details 1/[Y~i~+\s(Y~i~)] _refine_ls_weighting_scheme sigma _[local]_cod_data_source_file to5064sup1.cif _[local]_cod_data_source_block Al2O3_BTEM _[local]_cod_cif_authors_sg_H-M 'R -3 c' _cod_original_cell_volume 254.6868(58) _cod_database_code 2300448 loop_ _chemical_name_systematic 'aluminium oxide' loop_ _space_group_crystal_system trigonal loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z+1/2 5 x-y,-y,-z+1/2 6 -x,-x+y,-z+1/2 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 -y,-x,z+1/2 11 -x+y,y,z+1/2 12 x,x-y,z+1/2 13 x+2/3,y+1/3,z+1/3 14 -y+2/3,x-y+1/3,z+1/3 15 -x+y+2/3,-x+1/3,z+1/3 16 y+2/3,x+1/3,-z+5/6 17 x-y+2/3,-y+1/3,-z+5/6 18 -x+2/3,-x+y+1/3,-z+5/6 19 -x+2/3,-y+1/3,-z+1/3 20 y+2/3,-x+y+1/3,-z+1/3 21 x-y+2/3,x+1/3,-z+1/3 22 -y+2/3,-x+1/3,z+5/6 23 -x+y+2/3,y+1/3,z+5/6 24 x+2/3,x-y+1/3,z+5/6 25 x+1/3,y+2/3,z+2/3 26 -y+1/3,x-y+2/3,z+2/3 27 -x+y+1/3,-x+2/3,z+2/3 28 y+1/3,x+2/3,-z+1/6 29 x-y+1/3,-y+2/3,-z+1/6 30 -x+1/3,-x+y+2/3,-z+1/6 31 -x+1/3,-y+2/3,-z+2/3 32 y+1/3,-x+y+2/3,-z+2/3 33 x-y+1/3,x+2/3,-z+2/3 34 -y+1/3,-x+2/3,z+1/6 35 -x+y+1/3,y+2/3,z+1/6 36 x+1/3,x-y+2/3,z+1/6 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Al1 Al 12 0 0 0.352290(70) 1 0.00333(21) O1 O 18 0.30621(29) 0 0.25 1 0.00213(37) loop_ _atom_type_symbol _atom_type_scat_source Al 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413' O 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413' loop_ _diffrn_radiation_type 'Cu K\a' 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 Al1 O1 . 2_555 79.56(5) no O1 Al1 O1 . 3_555 79.56(6) no O1 Al1 O1 . 31_545 86.35(4) no O1 Al1 O1 . 32_555 90.78(3) no O1 Al1 O1 . 33_445 164.13(7) no O1 Al1 O1 2_555 3_555 79.56(6) no O1 Al1 O1 2_555 31_545 164.13(7) no O1 Al1 O1 2_555 32_555 86.35(4) no O1 Al1 O1 2_555 33_445 90.78(4) no O1 Al1 O1 3_555 31_545 90.78(5) no O1 Al1 O1 3_555 32_555 164.13(7) no O1 Al1 O1 3_555 33_445 86.35(5) no O1 Al1 O1 31_545 32_555 101.23(6) no O1 Al1 O1 31_545 33_445 101.23(7) no O1 Al1 O1 32_555 33_445 101.23(6) no Al1 O1 Al1 . 4_555 84.73(7) no Al1 O1 Al1 . 31_545 93.65(4) no Al1 O1 Al1 . 22_554 132.18(3) no Al1 O1 Al1 4_555 31_545 132.18(3) no Al1 O1 Al1 4_555 22_554 93.65(4) no Al1 O1 Al1 31_545 22_554 120.34(8) 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 Al1 O1 . 1.9719(14) no Al1 O1 2_555 1.9719(14) no Al1 O1 3_555 1.9719(12) no Al1 O1 31_545 1.8537(9) no Al1 O1 32_555 1.8537(9) no Al1 O1 33_445 1.8537(15) no loop_ _pd_proc_wavelength 1.541802 _cod_database_fobs_code 2300448