#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000039.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_1000039 _chemical_name_systematic 'Calcium cyclo-hexaaluminate' _chemical_formula_structural 'Ca9 (Al6 O18)' _chemical_formula_sum 'Al6 Ca9 O18' _publ_section_title ; The crystal structure of tricalcium aluminate, Ca~3~ Al~2~ O~6~ ; loop_ _publ_author_name 'Mondal, P' 'Jeffery, J W' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 31 _journal_year 1975 _journal_page_first 689 _journal_page_last 697 _cell_length_a 15.263(3) _cell_length_b 15.263(3) _cell_length_c 15.263(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3555.7 _cell_formula_units_Z 8 _exptl_crystal_density_meas 3.02(0) _symmetry_space_group_name_H-M 'P a -3' _symmetry_Int_Tables_number 205 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,-z' '-x,1/2+y,1/2-z' '1/2-x,-y,1/2+z' 'y,z,x' '1/2-y,-z,1/2+x' '1/2+y,1/2-z,-x' '-y,1/2+z,1/2-x' 'z,x,y' '-z,1/2+x,1/2-y' '1/2-z,-x,1/2+y' '1/2+z,1/2-x,-y' '-x,-y,-z' '1/2-x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,y,1/2-z' '-y,-z,-x' '1/2+y,z,1/2-x' '1/2-y,1/2+z,x' 'y,1/2-z,1/2+x' '-z,-x,-y' 'z,1/2-x,1/2+y' '1/2+z,x,1/2-y' '1/2-z,1/2+x,y' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Al3+ 3.000 O2- -2.000 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 Ca1 Ca2+ 4 a 0. 0. 0. 1. 0 d Ca2 Ca2+ 4 b 0.5 0. 0. 1. 0 d Ca3 Ca2+ 8 c 0.2561(1) 0.2561(1) 0.2561(1) 1. 0 d Ca4 Ca2+ 8 c 0.3750(1) 0.3750(1) 0.3750(1) 1. 0 d Ca5 Ca2+ 24 d 0.1386(1) 0.3763(1) 0.1272(1) 1. 0 d Ca6 Ca2+ 24 d 0.3800(1) 0.3838(1) 0.1209(1) 1. 0 d Al1 Al3+ 24 d 0.2526(1) 0.0133(1) 0.0197(1) 1. 0 d Al2 Al3+ 24 d 0.2444(1) 0.2335(1) 0.0046(1) 1. 0 d O1 O2- 24 d 0.2777(2) 0.1241(2) 0.0103(2) 1. 0 d O2 O2- 24 d 0.4835(2) 0.1315(2) 0.2536(2) 1. 0 d O3 O2- 24 d 0.2664(2) 0.2841(2) 0.1049(2) 1. 0 d O4 O2- 24 d 0.2350(2) 0.4047(2) 0.2921(2) 1. 0 d O5 O2- 24 d 0.3491(2) -0.0385(2) -0.0174(2) 1. 0 d O6 O2- 24 d 0.1509(2) -0.0104(2) -0.0242(2) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ca1 0.0060(5) 0.0028(8) 0.0028(8) 0.0060(5) 0.0028(8) 0.0060(5) Ca2 0.0084(5) 0.0001(8) 0.0001(8) 0.0084(5) 0.0001(8) 0.0084(5) Ca3 0.0079(4) 0.0013(6) 0.0013(6) 0.0079(4) 0.0013(6) 0.0079(4) Ca4 0.0117(5) 0.0027(6) 0.0027(6) 0.0117(5) 0.0027(6) 0.0117(5) Ca5 0.0079(5) 0.0026(6) 0.0051(7) 0.0090(5) -0.0010(6) 0.0223(6) Ca6 0.0060(5) -0.0011(6) 0.0023(5) 0.0092(5) 0.0011(6) 0.0096(5) Al1 0.0056(6) -0.0022(8) -0.0003(9) 0.0058(6) -0.0011(10) 0.0080(7) Al2 0.0078(7) -0.0011(9) 0.0015(8) 0.0059(6) 0.0009(8) 0.0065(6) O1 0.0170(16) -0.0002(23) -0.0025(24) 0.0097(16) -0.0039(20) 0.0176(16) O2 0.0138(15) -0.0039(22) 0.0014(22) 0.0086(15) -0.0013(22) 0.0188(16) O3 0.0083(13) -0.0038(21) 0.0067(20) 0.0182(15) -0.0061(22) 0.0098(13) O4 0.0142(14) -0.0011(20) 0.0077(22) 0.0094(14) 0.0054(23) 0.0191(15) O5 0.0090(14) 0.0044(23) -0.0062(21) 0.0159(15) -0.0081(23) 0.0147(14) O6 0.0066(14) 0.0062(20) 0.0047(22) 0.0154(14) 0.0010(22) 0.0142(14) _refine_ls_R_factor_all 0.051 _cod_database_code 1000039 _journal_paper_doi 10.1107/S0567740875003639