#------------------------------------------------------------------------------ #$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $ #$Revision: 282053 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000061.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. # data_1000061 loop_ _publ_author_name 'Rothbauer, R' 'Zigan, F' 'O'Daniel, H' _publ_section_title ; Verfeinerung der Struktur des Bayerits, Al (O H)3 ; _journal_coden_ASTM ZEKGAX _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_page_first 317 _journal_page_last 331 _journal_volume 125 _journal_year 1967 _chemical_formula_structural 'Al (O H)3' _chemical_formula_sum 'Al H3 O3' _chemical_name_mineral Bayerite _chemical_name_systematic 'Aluminium hydroxide' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 90.27(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.062(1) _cell_length_b 8.671(2) _cell_length_c 4.713(1) _cell_volume 206.9 _database_code_amcsd 0010649 _exptl_crystal_density_diffrn 2.505 _refine_ls_R_factor_all 0.11 _cod_original_formula_sum 'H3 Al O3' _cod_database_code 1000061 loop_ _space_group_symop_operation_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Al1 Al3+ 4 e 0.527(2) 0.167(2) -0.015(2) 1. 0 d O1 O2- 4 e 0.365(4) -0.011(2) 0.215(6) 1. 0 d O2 O2- 4 e 0.204(4) 0.176(3) 0.777(6) 1. 0 d O3 O2- 4 e 0.344(3) 0.308(2) 0.229(6) 1. 0 d H1 H1+ 4 e 0.32(1) 0.52(2) 0.77(1) 1. 0 d H2 H1+ 4 e 0.79(1) 0.40(2) 0.73(1) 1. 0 d H3 H1+ 4 e 0.32(1) 0.31(2) 0.39(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 3.000 O2- -2.000 H1+ 1.000