#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006117.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_1006117
_chemical_name_systematic
;
Lanthanum copper titanium oxide (2/0.96/1.04/6)
;
_chemical_name_mineral             'Perovskite (La, Cu, Ti)'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'La2 (Cu0.96 Ti1.04) O6'
_chemical_formula_sum              'Cu.96 La2 O6 Ti1.04'
_publ_section_title
;
Studies of the formation and reduction of a mixed three-dimensional
perovskite of copper and titanium
;
loop_
_publ_author_name
  'Palacin, M R'
  'Bassas, J'
  'Rodriguez-Carvajal, J'
  'Fuertes, A'
  'Casan-Pastor, N'
  'Gomez-Romero, P'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    29
_journal_year                      1994
_journal_page_first                973
_journal_page_last                 980
_cell_length_a                     5.575(1)
_cell_length_b                     7.866(1)
_cell_length_c                     5.579(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       244.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P n m a'
_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,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Cu2+   1.917
  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
  La1   La3+   4 c 0.0181(9) 0.25 -0.0016(28) 1.  0 d
  Cu1   Cu2+   4 b 0. 0. 0.5 0.480(4)  0 d
  Ti1   Ti4+   4 b 0. 0. 0.5 0.520(2)  0 d
  O1    O2-    4 c 0.496(2) 0.25 0.064(2) 1.  0 d
  O2    O2-    8 d 0.271(2) 0.037(1) 0.718(2) 1.  0 d
_refine_ls_R_factor_all            0.0524