#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (Thu 18 de Feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006027.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_1006027
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
'Fernandez, F'
'Saez-Puche, R'
_publ_section_title
;
Structural phase transitions and three-dimensional magnetic ordering in
the Nd₂NiO₄ oxide
;
_journal_coden_ASTM              EULEEJ
_journal_name_full               'Europhysics Letters'
_journal_page_first              261
_journal_page_last               268
_journal_paper_doi               10.1209/0295-5075/11/3/013
_journal_volume                  11
_journal_year                    1990
_chemical_formula_structural     'Nd2 Ni O4'
_chemical_formula_sum            'Nd2 Ni O4'
_chemical_name_systematic        'Dineodymium nickel oxide'
_space_group_IT_number           138
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.480(1)
_cell_length_b                   5.480(1)
_cell_length_c                   12.057(3)
_cell_volume                     362.1
_refine_ls_R_factor_all          0.0733
_cod_original_sg_symbol_H-M      'P 42/n c m Z'
_cod_database_code               1006027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,z
y,1/2-x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,-z
-y,1/2+x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2+x,-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
Ni1 Ni2+ 4 d 0. 0. 0. 1. 0 d
Nd1 Nd3+ 8 i -0.0121(6) -0.0121(5) 0.3641(2) 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0298(6) 1. 0 d
O2 O2- 8 i 0.0508(5) 0.0508(5) 0.1785(5) 1. 0 d
O3 O2- 4 a 0.75 0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Nd3+ 3.000
O2- -2.000
