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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001696.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_1001696
loop_
_publ_author_name
'Crespin, M'
'Bassat, J M'
'Odier, P'
'Mouron, P'
'Choisnet, J'
_publ_section_title
;
Synthesis and crystallographic characterization of the mixed-valence
reduced nickelate La1.6 Sr0.4 (Ni(+I), Ni(+II)) O3.47
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              165
_journal_page_last               170
_journal_paper_doi               10.1016/0022-4596(90)90195-4
_journal_volume                  84
_journal_year                    1990
_chemical_formula_analytical     'La1.6 Sr0.4 Ni O3.47'
_chemical_formula_structural     'La1.6 Sr0.4 Ni O3.50'
_chemical_formula_sum            'La1.6 Ni O3.5 Sr0.4'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.6/0.4/1/3.50)
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8728(6)
_cell_length_b                   3.7242(6)
_cell_length_c                   12.767(2)
_cell_volume                     184.1
_refine_ls_R_factor_all          0.052
_cod_original_formula_sum        'La1.6 Ni O3.5 Sr.4'
_cod_database_code               1001696
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Ni1+ 1.400
O2- -2.000
