#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000465.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_1000465
_chemical_name_systematic
;
Lithium lanthanum oxide carbonate (0.52/2/2.52/0.74)
;
_chemical_formula_structural       'Li0.52 La2 O2.52 (C O3)0.74'
_chemical_formula_sum            'La2 Li0.52 O4.74'
_[local]_cod_chemical_formula_sum_orig 'La2 Li.52 O4.74'
_publ_section_title
;
Structure determination of La2 O2 C O3-II and the unusual disordered
phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
;
loop_
_publ_author_name
  'Attfield, J P'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    82
_journal_year                      1989
_journal_page_first                132
_journal_page_last                 138
_cell_length_a                     4.0580(1)
_cell_length_b                     4.0580(1)
_cell_length_c                     16.22189(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       231.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  O2-   -2.000
  C4+    4.000
  Li1+   1.000
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
  La1   La3+   4 f 0.33333 0.66667 0.0943(1) 1.  0 d
  O1    O2-    4 f 0.33333 0.66667 0.5569(2) 1.  0 d
  O2    O2-   12 k -0.0341(6) -0.0681(9) 0.1755(4) 0.266(4)  0 d
  O3    O2-    6 h 0.228(1) 0.456(2) 0.25 0.247(5)  0 d
  O4    O2-   12 k 0.262(6) 0.131(3) 0.133(1) 0.067(4)  0 d
  C1    C4+    6 h 0.0470(9) 0.094(1) 0.25 0.247(5)  0 d
  Li1   Li1+   2 d 0.66667 0.33333 0.25 0.52(1)  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  La1   0.45(4) 0.225 0. 0.45(4) 0. 0.82(9)
  O1    0.33(5) 0.165 0. 0.33(5) 0. 1.2(1)
_refine_ls_R_factor_all            0.053
_cod_database_code 1000465