#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008711.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_1008711
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.6/0.4/1/3.50)
;
_chemical_formula_structural       'La1.6 Sr0.4 Ni O3.50'
_chemical_formula_analytical       'La1.6 Sr0.4 Ni O3.47'
_chemical_formula_sum            'La1.6 Ni O3.5 Sr0.4'
_[local]_cod_chemical_formula_sum_orig 'La1.6 Ni O3.5 Sr.4'
_publ_section_title
;
Synthesis and crystallographic characterization of the mixed-valence
reduced nickelate La1.6 Sr0.4 (Ni(+I), Ni(+II)) O3.47
;
loop_
_publ_author_name
  'Crespin, M'
  'Bassat, J M'
  'Odier, P'
  'Mouron, P'
  'Choisnet, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    84
_journal_year                      1990
_journal_page_first                165
_journal_page_last                 170
_cell_length_a                     3.8728(6)
_cell_length_b                     3.7242(6)
_cell_length_c                     12.767(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       184.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_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'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Sr2+   2.000
  Ni1+   1.400
  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. 0.3610(5) 0.8  0 d
  Sr1   Sr2+   4 i 0. 0. 0.3610(5) 0.2  0 d
  Ni1   Ni1+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    4 i 0. 0. 0.173(2) 1.  0 d
  O2    O2-    2 b 0.5 0. 0. 0.85(2)  0 d
  O3    O2-    2 d 0. 0.5 0. 0.65(2)  0 d
_refine_ls_R_factor_all            0.052