data_1006075
_chemical_name_systematic
;
Dineodymium dibarium dicopper dititanium oxide
;
_chemical_formula_structural       'Nd2 Ba2 Cu2 Ti2 O11'
_chemical_formula_sum              'Ba2 Cu2 Nd2 O11 Ti2'
_publ_section_title
;
Crystal structure refinement of the layered copper-titanium perovskites
Ln2 Ba2 Cu2 Ti2 O11 (Ln=La, Nd) from neutron powder diffraction data
;
loop_
_publ_author_name
  'Gomez-Romero, P'
  'Palacin, M R'
  'Rodriguez-Carvajal, J'
_journal_name_full                 'Chemistry of Materials (1,1989-'
_journal_coden_ASTM                CMATEX
_journal_volume                    6
_journal_year                      1994
_journal_page_first                2118
_journal_page_last                 2122
_cell_length_a                     3.91275(6)
_cell_length_b                     3.91275(6)
_cell_length_c                     15.7614(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       241.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Ba2+   2.000
  Cu2+   2.000
  Ti4+   4.000
  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+   1 c 0.5 0.5 0. 1.  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.2357(3) 1.  0 d
  Nd2   Nd3+   1 d 0.5 0.5 0.5 1.  0 d
  Cu1   Cu2+   2 g 0. 0. 0.1084(2) 1.  0 d
  Ti1   Ti4+   2 g 0. 0. 0.3701(7) 1.  0 d
  O1    O2-    1 b 0. 0. 0.5 1.  0 d
  O2    O2-    4 i 0.5 0. 0.3841(2) 1.  0 d
  O3    O2-    2 g 0. 0. 0.2554(3) 1.  0 d
  O4    O2-    4 i 0.5 0. 0.0974(2) 1.  0 d
_refine_ls_R_factor_all            0.026