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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/12/1001270.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_1001270
_chemical_name_systematic          'Titanium diniobium oxide'
_chemical_formula_structural       'Ti Nb2 O7'
_chemical_formula_sum              'Nb2 O7 Ti'
_publ_section_title
;
Affinement de la structure de Ti Nb~2~ O~7~ et repartition des cations
;
loop_
_publ_author_name                  'Gasperin, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    53
_journal_year                      1984
_journal_page_first                144
_journal_page_last                 147
_cell_length_a                     20.351(3)
_cell_length_b                     3.801(2)
_cell_length_c                     11.882(2)
_cell_angle_alpha                  90
_cell_angle_beta                   120.19(1)
_cell_angle_gamma                  90
_cell_volume                       794.5
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  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
  Nb1   Nb5+   2 a 0. 0. 0. 0.6667  0 d
  Ti1   Ti4+   2 a 0. 0. 0. 0.3333  0 d
  Nb2   Nb5+   4 i 0.1856(1) 0. 0.0060(1) 0.6667  0 d
  Ti2   Ti4+   4 i 0.1856(1) 0. 0.0060(1) 0.3333  0 d
  Nb3   Nb5+   4 i 0.0786(1) 0. 0.6368(1) 0.6667  0 d
  Ti3   Ti4+   4 i 0.0786(1) 0. 0.6368(1) 0.3333  0 d
  Nb4   Nb5+   4 i 0.8889(1) 0. 0.6307(1) 0.6667  0 d
  Ti4   Ti4+   4 i 0.8889(1) 0. 0.6307(1) 0.3333  0 d
  Nb5   Nb5+   4 i 0.2931(1) 0. 0.3976(2) 0.6667  0 d
  Ti5   Ti4+   4 i 0.2931(1) 0. 0.3976(2) 0.3333  0 d
  O1    O2-    4 i 0.1738(4) 0. 0.5859(7) 1.  0 d
  O2    O2-    4 i 0.3730(4) 0. 0.5800(8) 1.  0 d
  O3    O2-    4 i 0.5967(5) 0. 0.6210(8) 1.  0 d
  O4    O2-    4 i 0.7909(5) 0. 0.6188(9) 1.  0 d
  O5    O2-    4 i 0.2508(4) 0. 0.1973(7) 1.  0 d
  O6    O2-    4 i 0.7094(5) 0. 0.0022(8) 1.  0 d
  O7    O2-    4 i 0.8996(5) 0. 0.9863(8) 1.  0 d
  O8    O2-    4 i 0.0250(5) 0. 0.4188(8) 1.  0 d
  O9    O2-    4 i 0.8753(4) 0. 0.1885(8) 1.  0 d
  O10   O2-    2 b 0.5 0. 0. 1.  0 d
  O11   O2-    4 i 0.0495(4) 0. 0.1979(8) 1.  0 d
_refine_ls_R_factor_all            0.065
_cod_database_code 1001270
_journal_paper_doi 10.1016/0022-4596(84)90238-X