#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013224.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_2013224 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first i9 _journal_page_last i10 _publ_section_title ; Li~15~Al~3~Si~6~ (Li~14.6~Al~3.4~Si~6~), a compound displaying a heterographite-like anionic framework ; loop_ _publ_author_name 'Spina, Laurent' 'Tillard, Monique' 'Belin, Claude' _chemical_formula_moiety 'Al3.39 Li14.61 Si6.0' _chemical_formula_sum 'Al3.39 Li14.61 Si6.0' _chemical_formula_weight 361.32 _symmetry_cell_setting 'Hexagonal' _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x-y,x,z+1/2' '-x+y,-x,-z+1/2' '-y,x-y,z' 'y,-x+y,-z' '-x,-y,z+1/2' 'x,y,-z+1/2' '-x+y,-x,z' 'x-y,x,-z' 'y,-x+y,z+1/2' '-y,x-y,-z+1/2' _cell_length_a 7.5490(10) _cell_length_b 7.5490(10) _cell_length_c 8.0970(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 399.61(9) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.501 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_type_symbol Si -0.00879(7) 0.66238(6) 0.2500 0.0099 Uani 1.0000 Si Al1 -0.3333 0.3333 0.2500 0.0211 Uani 1.0000 Al Li1 -0.0064(3) 0.6635(3) -0.0840(5) 0.0211 Uani 1.0000 Li Al2 0.0000 1.0000 0.2500 0.0219 Uani 0.545(9) Al Li2 0.0000 1.0000 0.2500 0.0219 Uani 0.455(9) Li Al3 0.3333 0.6667 0.2500 0.0265 Uani 0.148(13) Al Li3 0.3333 0.6667 0.2500 0.0265 Uani 0.852(13) Li 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 Si 0.0078(3) 0.0086(3) 0.0109(3) 0.00239(18) 0.0000 0.0000 Al1 0.0168(4) 0.0168(4) 0.0297(7) 0.00838(18) 0.0000 0.0000 Li1 0.0228(15) 0.0263(15) 0.0162(17) 0.0140(10) -0.0001(8) 0.0004(8) Al2 0.0165(8) 0.0165(8) 0.0327(12) 0.0083(4) 0.0000 0.0000 Li2 0.0165(8) 0.0165(8) 0.0327(12) 0.0083(4) 0.0000 0.0000 Al3 0.018(2) 0.018(2) 0.043(3) 0.0092(11) 0.0000 0.0000 Li3 0.018(2) 0.018(2) 0.043(3) 0.0092(11) 0.0000 0.0000 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 Si Al1 . . 2.4672(4) yes Si Al/Li2 . . 2.5162(4) yes Si Al/Li3 . . 2.5667(4) yes Si Li1 . . 2.704(5) yes Si Li1 . 2_565 2.855(4) yes Si Li1 . 3_665 2.865(4) yes Si Li1 . 6_455 2.841(4) yes Al1 Li1 . 2_565 2.885(4) yes Li1 Li1 . 8_554 2.688(11) yes Li1 Li1 . 10_665 2.861(6) yes Li1 Li1 . 2_565 2.862(8) yes Li1 Li2 . 2_575 2.853(4) yes Li1 Li3 . 2_565 2.821(4) yes