#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000267.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_1000267
_chemical_name_systematic          'Lanthanum copper lithium oxide (2/.5/.5/4)'
_chemical_formula_structural       'La2 Cu0.54 Li0.46 O4'
_chemical_formula_sum            'Cu0.54 La2 Li0.46 O4'
_[local]_cod_chemical_formula_sum_orig 'Cu.54 La2 Li.46 O4'
_publ_section_title
;
Preparation and Crystal Structures of La~2~ Cu~1-x~ Li~x~ O~4~ Solid
Solutions and Evidence for a New Oxide with a defect K~2~ Ni F~4~
Structure: La~4~ Li~2~ O~7~
;
loop_
_publ_author_name
  'Attfield, J P'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    80
_journal_year                      1989
_journal_page_first                112
_journal_page_last                 119
_cell_length_a                     5.2636(2)
_cell_length_b                     5.2580(2)
_cell_length_c                     13.1460(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       363.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'A m m m'
_symmetry_Int_Tables_number        65
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,-y,z'
  '-x,y,-z'
  '-x,-y,-z'
  '-x,y,z'
  'x,y,-z'
  'x,-y,z'
  'x,1/2+y,1/2+z'
  'x,1/2-y,1/2-z'
  '-x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,1/2-y,1/2-z'
  '-x,1/2+y,1/2+z'
  'x,1/2+y,1/2-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Cu3+   2.800
  Li1+   1.000
  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
  La1   La3+   4 i 0. 0. 0.3621(1) 1.  0 d
  La2   La3+   4 j 0.5 0.5 0.3621(1) 1.  0 d
  Cu1   Cu3+   2 a 0. 0. 0. 1.  0 d
  Li1   Li1+   2 c 0.5 0.5 0. 0.91(1)  0 d
  Cu2   Cu3+   2 c 0.5 0.5 0. 0.09(1)  0 d
  O1    O2-    8 o 0.249(1) 0.234(1) 0. 1.  0 d
  O2    O2-    4 i 0. 0. 0.1830(1) 1.  0 d
  O3    O2-    4 j 0.5 0.5 0.1830(1) 1.  0 d
_refine_ls_R_factor_all            0.086