#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006138.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_1006138
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.5/0.5/1/2.2)
;
_chemical_formula_structural       '(La1.5 Sr0.5) (Ni O2.198)'
_chemical_formula_sum              'La1.5 Ni O2.198 Sr.5'
_publ_section_title
;
Oxygen vacancy ordering in La(2-x) Sr(x) Ni O(4-$-delta) (0 <= x
<=0.5): the crystal structure and defects investigated by neutron
diffraction
;
loop_
_publ_author_name
  'Medarde, M'
  'Rodriguez-Carvajal, J'
_journal_name_full                 'Zeitschrift fuer Physik, B (1984-)'
_journal_coden_ASTM                ZPCMDN
_journal_volume                    102
_journal_year                      1997
_journal_page_first                307
_journal_page_last                 315
_cell_length_a                     3.7605(3)
_cell_length_b                     3.8600(2)
_cell_length_c                     12.6607(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       183.8
_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
  La2+   2.000
  Sr2+   2.000
  Ni0+   0.400
  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   La2+   4 i 0. .0(1) 0.3620(3) 0.75  0 d
  Sr1   Sr2+   4 i 0. .0(1) 0.3620(3) 0.25  0 d
  Ni1   Ni0+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    2 b 0.5 0. .0(1) 0.075(1)  0 d
  O2    O2-    2 d 0. 0.5 0. 0.123(1)  0 d
  O3    O2-    4 i 0. 0. 0.1710(4) 1.  0 d
_refine_ls_R_factor_all            0.0389