#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001665.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_1001665
loop_
_publ_author_name
'Chen, B - H'
'Walker, D'
'Suard, E'
'Scott, B A'
'Mercey, B'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
High pressure synthesis of Nd Cu O3-d perovskites (0<d<0.5)
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2077
_journal_page_last               2083
_journal_paper_doi               10.1021/ic00112a020
_journal_volume                  34
_journal_year                    1995
_chemical_formula_structural     'Nd Cu O2.93'
_chemical_formula_sum            'Cu Nd O2.93'
_chemical_name_systematic        'Neodymium copper oxide (1/1/2.9)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.334(1)
_cell_length_b                   6.308(1)
_cell_length_c                   7.196(2)
_cell_volume                     242.1
_refine_ls_R_factor_all          0.08
_cod_database_code               1001665
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
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
Nd1 Nd3+ 4 c 0.0250(8) 0.0961(4) 0.25 1. 0 d
Cu1 Cu3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.620(5) 0.975(3) 0.25 0.977 0 d
O2 O2- 8 d 0.276(4) 0.342(3) 0.054(3) 0.977 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cu3+ 2.860
O2- -2.000
