data_1001086
_chemical_name_systematic
;
Thallium titanium niobium oxide (.9/.9/1.1/5)
;
_chemical_formula_structural       'Tl0.90 Ti0.90 Nb1.10 O5'
_chemical_formula_sum              'Nb1.1 O5 Ti.9 Tl.9'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The comoounds A~1-x~
(Ti~1-x~ M~1+x~) O~5~
;
loop_
_publ_author_name
  'Rebbah, A'
  'Desgardin, G'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    31
_journal_year                      1980
_journal_page_first                321
_journal_page_last                 328
_cell_length_a                     6.457
_cell_length_b                     3.799
_cell_length_c                     18.919
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       464.1
_cell_formula_units_Z              4
_exptl_crystal_density_meas        5.88
_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
  Tl1+   1.000
  Ti4+   4.000
  Nb5+   5.000
  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
  Tl1   Tl1+   4 c 0.783(2) 0.25 0.8017(4) 0.9  0 d
  Ti1   Ti4+   4 c 0.325(5) 0.25 0.0333(7) 0.68  0 d
  Nb1   Nb5+   4 c 0.325(5) 0.25 0.0333(7) 0.32  0 d
  Ti2   Ti4+   4 c 0.751(2) 0.25 0.1081(3) 0.22  0 d
  Nb2   Nb5+   4 c 0.751(2) 0.25 0.1081(3) 0.78  0 d
  O1    O2-    4 c 0.075(6) 0.25 0.069(3) 1.  0 d
  O2    O2-    4 c 0.662(5) 0.25 0.005(3) 1.  0 d
  O3    O2-    4 c 0.461(6) 0.25 0.119(3) 1.  0 d
  O4    O2-    4 c 0.821(5) 0.25 0.202(3) 1.  0 d
  O5    O2-    4 c 0.245(6) 0.25 0.922(3) 1.  0 d
_refine_ls_R_factor_all            0.065