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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008643.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
loop_
_publ_author_name
'Demourgues, A'
'Wattiaux, A'
'Grenier, J C'
'Pouchard, M'
'Soubeyroux, J L'
'Dance, J M'
'Hagenmuller, P'
_publ_section_title
;
Electrochemical preparation and structural characterization of
La₂NiO4+d phases (0<d<0.25)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              458
_journal_page_last               468
_journal_paper_doi               10.1006/jssc.1993.1238
_journal_volume                  105
_journal_year                    1993
_chemical_formula_structural     'La2 Ni O4.24'
_chemical_formula_sum            'La2 Ni O4.24'
_chemical_name_systematic        'Lanthanum nickel oxide (2/1/4.2)'
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4644(1)
_cell_length_b                   5.4570(1)
_cell_length_c                   12.7035(2)
_cell_volume                     378.8
_refine_ls_R_factor_all          0.045
_cod_database_code               1008643
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.480
O2- -2.000
