#------------------------------------------------------------------------------ #$Date: 2017-11-18 03:14:46 +0000 (Sat, 18 Nov 2017) $ #$Revision: 203327 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100979.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_2100979 loop_ _publ_author_name 'Wolf, M.' 'Wendsj\"o, \%A.' 'Thomas, J. O.' 'Barrie, J. D.' _publ_section_title ; Structure of the luminescent system Na^+^/UO~2~^+^ \b''-alumina ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 610 _journal_page_last 614 _journal_paper_doi 10.1107/S0108768193000928 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety '(UO2)yNa1+x-2yMgxAl11-xO17 (x=2/3,y=0.10)' _chemical_formula_sum 'Al11 Mg Na O19 U2' _space_group_crystal_system trigonal _space_group_IT_number 166 _space_group_name_Hall '-R 3 2"' _space_group_name_H-M_alt 'R -3 m :H' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 3 _cell_length_a 5.6206(3) _cell_length_b 5.6206(3) _cell_length_c 33.703(5) _cell_volume 922.07(15) _diffrn_radiation_type molybdenum _diffrn_radiation_wavelength .71073 _exptl_crystal_density_diffrn 3.39 _cod_data_source_file ab0295.cif _cod_data_source_block ab0295a _cod_depositor_comments ; Correcting the space group by changing it from '-P 3* 2' to '-R 3 2"' after consulting the original publication. Antanas Vaitkus, 2017-11-18 ; _cod_original_cell_volume 922.07(2) _cod_original_sg_symbol_Hall '-P 3* 2' _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'Al11 Mg1 Na1 O19 U2' _cod_database_code 2100979 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z 5 -x,-x+y,-z 6 x-y,-y,-z 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 -y,-x,z 11 x,x-y,z 12 -x+y,y,z 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+1/3 17 -x+2/3,-x+y+1/3,-z+1/3 18 x-y+2/3,-y+1/3,-z+1/3 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+1/3 23 x+2/3,x-y+1/3,z+1/3 24 -x+y+2/3,y+1/3,z+1/3 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+2/3 29 -x+1/3,-x+y+2/3,-z+2/3 30 x-y+1/3,-y+2/3,-z+2/3 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+2/3 35 x+1/3,x-y+2/3,z+2/3 36 -x+y+1/3,y+2/3,z+2/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv U -.0672(4) -.0336 .17210(5) .0098 O(6) -.0672(4) .2689(2) .17210(4) .0098 Na(BR) .0 .0 .166(2) .259 Na(2) .141(2) .0705 .17070(10) .146 Al(1) .0 .0 .0 .0043 Al(2) .0 .0 .350170(10) .0051 Al(3) .33429(3) .167145 .070940(10) .0048 Al(4) .0 .0 .449990(10) .0042 O(1) .15391(4) .30782(4) .034310(10) .0072 O(2) .0 .0 .29513(2) .0062 O(3) .0 .0 .09706(2) .0061 O(4) .16331(4) .32662 .235210(10) .0060 O(5) .291(4) .6666 .16666 .0241 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance U O(6) 1.700 U O(5) 2.72(4) U O(4) 2.473(2) U O(3) 2.550(2) Na(BR) O(5) 3.04(4) Na(BR) O(4) 2.81(4) Na(BR) O(3) 2.34(5) Na(2) O(5) 2.74(4) Na(2) O(4) 2.575(3) Na(2) O(3) 2.576(5)