#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001285.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_1001285
_chemical_name_systematic
;
SODIUM BARIUM TITANIUM OXIDE (1.7/.5/5.9/13)
;
_chemical_formula_structural       'NA1.7 BA0.45 TI5.85 O13'
_chemical_formula_sum            'Ba0.45 Na1.7 O13 Ti5.85'
_[local]_cod_chemical_formula_sum_orig 'Ba.45 Na1.7 O13 Ti5.85'
_publ_section_title
;
Non-stoichiometric titanates ^ ^(a2-2x)(ba3x)(ti6-x) o13 ^ ^with a
tunnel structure
;
loop_
_publ_author_name
  'Hervieu, M'
  'Germain, P'
  'Desgardin, G'
  'Raveau, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    14
_journal_year                      1979
_journal_page_first                267
_journal_page_last                 272
_cell_length_a                     15.183
_cell_length_b                     3.783
_cell_length_c                     9.143
_cell_angle_alpha                  90
_cell_angle_beta                   98.7
_cell_angle_gamma                  90
_cell_volume                       519.1
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.8
_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
  Na1+   1.000
  Ba2+   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
  Na1   Na1+   8 j 0.453 0.058 0.242 0.015  0 d
  Ba1   Ba2+   8 j 0.453 0.058 0.242 0.008  0 d
  Na2   Na1+   4 i 0.558 0. 0.483 0.82  0 d
  Ba2   Ba2+   4 i 0.558 0. 0.483 0.21  0 d
  Ti1   Ti4+   4 i 0.119 0. 0.097 0.975  0 d
  Ti2   Ti4+   4 i 0.17 0. 0.439 0.975  0 d
  Ti3   Ti4+   4 i 0.228 0. 0.771 0.975  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    4 i 0.238 0. 0.251 1.  0 d
  O3    O2-    4 i 0.076 0. 0.266 1.  0 d
  O4    O2-    4 i 0.292 0. 0.571 1.  0 d
  O5    O2-    4 i 0.13 0. 0.604 1.  0 d
  O6    O2-    4 i 0.361 0. 0.898 1.  0 d
  O7    O2-    4 i 0.17 0. 0.919 1.  0 d
_refine_ls_R_factor_all            0.085