#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002193.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_2002193
_chemical_name_systematic          'Dineodymium titanium oxide'
_chemical_formula_structural       'Nd2 Ti O5'
_chemical_formula_sum              'Nd2 O5 Ti'
_publ_section_title                'Zur Kenntnis von Nd2 Ti O5'
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Scheunemann, K'
_journal_name_full                 'Journal of Inorganic and Nuclear Chemistry'
_journal_volume                    35
_journal_year                      1973
_journal_page_first                1091
_journal_page_last                 1098
_cell_length_a                     10.72
_cell_length_b                     11.361
_cell_length_c                     3.84
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       467.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  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+   4 c 0.1364 0.0592 0.25 1.  0 d
  Nd2   Nd3+   4 c 0.3958 0.219 0.75 1.  0 d
  Ti1   Ti4+   4 c 0.1851 0.3757 0.25 1.  0 d
  O1    O2-    4 c 0.007 0.101 0.75 1.  0 d
  O2    O2-    4 c 0.275 0.038 0.75 1.  0 d
  O3    O2-    4 c 0.234 0.38 0.75 1.  0 d
  O4    O2-    4 c 0.27 0.229 0.25 1.  0 d
  O5    O2-    4 c 0.024 0.339 0.25 1.  0 d
_refine_ls_R_factor_all            0.073