#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008643.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_1008643
_chemical_name_systematic          'Lanthanum nickel oxide (2/1/4.2)'
_chemical_formula_structural       'La2 Ni O4.24'
_chemical_formula_sum              'La2 Ni O4.24'
_publ_section_title
;
Electrochemical preparation and structural characterization of
La~2~NiO~4+d~ phases (0<d<0.25)
;
loop_
_publ_author_name
  'Demourgues, A'
  'Wattiaux, A'
  'Grenier, J C'
  'Pouchard, M'
  'Soubeyroux, J L'
  'Dance, J M'
  'Hagenmuller, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    105
_journal_year                      1993
_journal_page_first                458
_journal_page_last                 468
_cell_length_a                     5.4644(1)
_cell_length_b                     5.4570(1)
_cell_length_c                     12.7035(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       378.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F m m m'
_symmetry_Int_Tables_number        69
_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'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2-y,z'
  'x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Ni2+   2.480
  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+   8 i 0. 0. 0.3606(1) 1.  0 d
  Ni1   Ni2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 e 0.25 0.25 0. 1.  0 d
  O2    O2-    8 i 0. 0. 0.1765(4) 0.515(5)  0 d
  O3    O2-   32 p -0.073(2) -0.053(2) 0.1683(6) 0.1212(12)  0 d
  O4    O2-   16 j 0.25 0.25 0.246(8) 0.060(3)  0 d
_refine_ls_R_factor_all            0.045