#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011691.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_2011691 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 02 _journal_page_last 03 _publ_section_title ; Sodium scandium arsenate, Na~3~Sc~2~(AsO~4~)~3~ ; loop_ _publ_author_name 'Harrison, William T. A.' 'Phillips, Mark L. F.' _chemical_formula_moiety 'Na3 Sc2 (As O4)3' _chemical_formula_sum 'As3 Na2.88 O12 Sc2 ' _chemical_formula_iupac 'Na3 Sc2 (As O4)3' _chemical_formula_weight 575.64 _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'R -3 c' _symmetry_space_group_name_Hall '-R 3 2"c' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x+1/3,y+2/3,z+2/3' '-x+1/3,-y+2/3,-z+2/3' 'x+2/3,y+1/3,z+1/3' '-x+2/3,-y+1/3,-z+1/3' '-y,x-y,z' 'y,-x+y,-z' '-y+1/3,x-y+2/3,z+2/3' 'y+1/3,-x+y+2/3,-z+2/3' '-y+2/3,x-y+1/3,z+1/3' 'y+2/3,-x+y+1/3,-z+1/3' '-x+y,-x,z' 'x-y,x,-z' '-x+y+1/3,-x+2/3,z+2/3' 'x-y+1/3,x+2/3,-z+2/3' '-x+y+2/3,-x+1/3,z+1/3' 'x-y+2/3,x+1/3,-z+1/3' '-x+y,y,z+1/2' 'x-y,-y,-z+1/2' '-x+y+1/3,y+2/3,z+7/6' 'x-y+1/3,-y+2/3,-z+7/6' '-x+y+2/3,y+1/3,z+5/6' 'x-y+2/3,-y+1/3,-z+5/6' 'x,x-y,z+1/2' '-x,-x+y,-z+1/2' 'x+1/3,x-y+2/3,z+7/6' '-x+1/3,-x+y+2/3,-z+7/6' 'x+2/3,x-y+1/3,z+5/6' '-x+2/3,-x+y+1/3,-z+5/6' '-y,-x,z+1/2' 'y,x,-z+1/2' '-y+1/3,-x+2/3,z+7/6' 'y+1/3,x+2/3,-z+7/6' '-y+2/3,-x+1/3,z+5/6' 'y+2/3,x+1/3,-z+5/6' _cell_length_a 9.2760(3) _cell_length_b 9.2760(3) _cell_length_c 22.4640(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1673.9 _cell_formula_units_Z 6 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 3.41 _diffrn_ambient_temperature 298 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Na1 .0000 .0000 .0000 .0545 Uani 1.028(18) Na2 .0373(3) .3333 .0833 .0254 Uani .626(11) Sc1 .3333 .6667 .31236(3) .0075 Uani 1.0000 As1 .0000 .29458(3) .2500 .0114 Uani 1.0000 O1 -.1703(2) .3136(2) .24968(8) .0174 Uani 1.0000 O2 .0162(3) .2021(3) .18869(13) .0413 Uani 1.0000 loop_ _atom_site_aniso_label _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 Na1 .075(2) .075(2) .0141(15) .0373(12) .0000 .0000 Na2 .0189(12) .0143(13) .0415(17) .0071(6) .0053(5) .0110(10) Sc1 .00744(18) .00744(18) .0078(3) .00372(9) .0000 .0000 As1 .00866(15) .00788(13) .01803(16) .00433(7) -.00517(11) -.00259(5) O1 .0142(7) .0251(9) .0192(8) .0144(7) -.0042(6) -.0011(7) O2 .0318(12) .0362(12) .0567(16) .0180(10) -.0077(11) -.0348(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Na1 O1 . 3_544 2.4752(18) yes Na1 O1 . 6_455 2.4752(18) no Na1 O1 . 9_554 2.4752(18) no Na1 O1 . 12_445 2.4752(18) no Na1 O1 . 15_444 2.4752(18) no Na1 O1 . 18_555 2.4752(18) no Na2 O1 . 35_554 2.539(3) yes Na2 O1 . 18_555 2.539(3) no Na2 O1 . 6_455 2.552(2) yes Na2 O1 . 23_454 2.552(2) no Na2 O2 . . 2.624(3) yes Na2 O2 . 22_554 2.624(3) no Na2 O2 . 12_455 3.164(3) yes Na2 O2 . 29_454 3.164(3) no Sc1 O1 . 20_665 2.1303(17) yes Sc1 O1 . 26_555 2.1303(17) no Sc1 O1 . 32_565 2.1303(17) no Sc1 O2 . 21_554 2.047(2) yes Sc1 O2 . 27_554 2.047(2) no Sc1 O2 . 33_554 2.047(2) no As1 O1 . . 1.6755(17) yes As1 O1 . 26_555 1.6755(17) no As1 O2 . . 1.668(2) yes As1 O2 . 26_555 1.668(2) no