#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000436.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_1000436
_chemical_name_systematic
;
Lanthanum lithium titanium oxide (0.6/0.2/1/3)
;
_chemical_formula_structural       'La0.597 Li0.21 Ti O3'
_chemical_formula_sum            'La0.597 Li0.21 O3 Ti'
_[local]_cod_chemical_formula_sum_orig 'La.597 Li.21 O3 Ti'
_publ_section_title
;
Structural and microstructural studies of the series La2/3-x Li3x (
)1/3-2x Ti O3
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Duroy, H'
  'Crosnier-Lopez, M P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    127
_journal_year                      1996
_journal_page_first                283
_journal_page_last                 294
_cell_length_a                     3.8714(1)
_cell_length_b                     3.8714(1)
_cell_length_c                     7.7789(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       116.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Li1+   1.000
  Ti4+   4.000
  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+   1 a 0. 0. 0. 0.88  0 d
  Li1   Li1+   1 a 0. 0. 0. 0.06  0 d
  La2   La3+   1 b 0. 0. 0.5 0.304  0 d
  Li2   Li1+   1 b 0. 0. 0.5 0.36  0 d
  Ti1   Ti4+   2 h 0.5 0.5 0.2678(4) 1.  0 d
  O1    O2-    1 c 0.5 0.5 0. 1.  0 d
  O2    O2-    1 d 0.5 0.5 0.5 1.  0 d
  O3    O2-    4 i 0. 0.5 0.2538(8) 1.  0 d
_refine_ls_R_factor_all            0.113