#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006013.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_1006013
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.85/.15/1/4)
;
_chemical_formula_structural       'Nd1.85 Ce.15 Cu O4'
_chemical_formula_sum            'Ce0.15 Cu Nd1.85 O4'
_[local]_cod_chemical_formula_sum_orig 'Ce.15 Cu Nd1.85 O4'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
loop_
_publ_author_name
  'Paulus, E F'
  'Yehia, I'
  'Fuess, H'
  'Rodriguez, J'
  'Vogt, T'
  'Stroebel, J'
  'Klauda, M'
  'Saemann-Ischenko, G'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    73
_journal_year                      1990
_journal_page_first                791
_journal_page_last                 795
_journal_issue                     11
_cell_length_a                     3.94224(3)
_cell_length_b                     3.94224(3)
_cell_length_c                     12.0603(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       187.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-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-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,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+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Ce3+   3.000
  Cu2+   2.000
  O2-   -2.000
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 e 0. 0. 0.3527(1) 0.925  0 d
  Ce1   Ce3+   4 e 0. 0. 0.3527(1) 0.075  0 d
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    4 c 0. 0.5 0. 1.  0 d
  O2    O2-    4 d 0. 0.5 0.25 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Nd1   0.0045(4) 0. 0. 0.0045 0. 0.0001
  Ce1   0.0045(4) 0. 0. 0.0045 0. 0.0001
  Cu1   0.0059(6) 0. 0. 0.0059 0. 0.001(1)
  O1    0.0081 0. 0. 0.0086 0. 0.0013(1)
  O2    0.0078 0. 0. 0.0078 0. 0.001
_refine_ls_R_factor_all            0.129
_cod_database_code 1006013
_journal_paper_doi 10.1016/0038-1098(90)90172-8