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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001671.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_1001671
loop_
_publ_author_name
'Choisnet, J'
'Mouron, M'
'Crespin, M'
'van Aken, P A'
'Mueller, W F'
_publ_section_title
;
Perovskite-like intergrowth structure of the reduced cuprate Nd2 Cu
O3.5: a combination of defect and excess oxygen non-stoichiometry
phenomena
;
_journal_coden_ASTM              JMACEP
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              895
_journal_page_last               898
_journal_paper_doi               10.1039/jm9940400895
_journal_volume                  4
_journal_year                    1994
_chemical_formula_structural     'Nd2 Cu O3.5'
_chemical_formula_sum            'Cu Nd2 O3.5'
_chemical_name_systematic        'Neodymium copper oxide (2/1/3.5)'
_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                   4.237(1)
_cell_length_b                   3.7675(6)
_cell_length_c                   11.917(7)
_cell_volume                     190.2
_refine_ls_R_factor_all          0.061
_cod_database_code               1001671
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
Nd1 Nd3+ 4 i 0. 0. 0.3481(1) 1. 0 d
Cu1 Cu1+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 b 0.5 0. 0. 0.90(1) 0 d
O2 O2- 2 d 0. 0.5 0. 0.13(1) 0 d
O3 O2- 16 o 0.089(2) 0.057(2) 0.151(1) 0.23(2) 0 d
O4 O2- 4 j 0.5 0. 0.261(1) 0.315(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cu1+ 1.000
O2- -2.000
