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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/37/1533728.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_1533728
loop_
_publ_author_name
'Hayward, M.A.'
'Rosseinsky, M.J.'
_publ_section_title
;
 Synthesis of the infinite layer Ni(I) phase Nd Ni O2+x by low temperature
 reduction of Nd Ni O3 with sodium hydroxide
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              839
_journal_page_last               850
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'Nd Ni O2.09'
_chemical_name_systematic        'Nd (Ni O2.09)'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9186
_cell_length_b                   3.9186
_cell_length_c                   3.363
_cell_volume                     51.640
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Hayward_SSSCFJ_2003_1029.cif
_cod_data_source_block           Nd1Ni1O2.09
_cod_original_cell_volume        51.6403
_cod_original_formula_sum        'Nd1 Ni1 O2.09'
_cod_database_code               1533728
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ni2 Ni+1 0 0 0.192 0.177 0.0
Nd2 Nd+3 0.5 0.5 0.604 0.177 0.0
Nd1 Nd+3 0.5 0.5 0.5 0.645 0.0
Ni1 Ni+1 0 0 0 0.645 0.0
O2 O-2 0.5 0 0.192 0.177 0.0
O3 O-2 0 0 0.5 0.089 0.0
O1 O-2 0.5 0 0 0.645 0.0
