data_1008948
_chemical_name_systematic
;
Barium titanium magnesium oxide (1.2/6.8/1.2/16)
;
_chemical_name_mineral             'Hollandite'
_chemical_compound_source          'substructure'
_chemical_formula_structural       'Ba1.2 Ti6.8 Mg1.2 O16'
_chemical_formula_sum              'Ba1.2 Mg1.2 O16 Ti6.8'
_publ_section_title
;
Commensurate ordering and domains in the Ba1.2 Ti6.8 Mg1.2 O16
hollandite.
;
loop_
_publ_author_name
  'Fanchon, E'
  'Vicat, J'
  'Hodeau, J L'
  'Wolfers, P'
  'Duc=Tran=Qui'
  'Strobel, P'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    43
_journal_year                      1987
_journal_page_first                440
_journal_page_last                 448
_cell_length_a                     10.227(3)
_cell_length_b                     2.981(8)
_cell_length_c                     9.964(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90.77(4)
_cell_angle_gamma                  90
_cell_volume                       303.7
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'I 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,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ti4+   4.000
  Mg2+   2.000
  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
  Ba1   Ba2+   4 g 0. 0.3357(2) 0. 0.197(1)  0 d
  Ba2   Ba2+   2 b 0. 0.5 0. 0.196(2)  0 d
  Ti1   Ti4+   4 i 0.64721(4) 0. 0.16884(4) 0.85  0 d
  Mg1   Mg2+   4 i 0.64721(4) 0. 0.16884(4) 0.15  0 d
  Ti2   Ti4+   4 i 0.16532(4) 0. 0.34861(4) 0.85  0 d
  Mg2   Mg2+   4 i 0.16532(4) 0. 0.34861(4) 0.15  0 d
  O1    O2-    4 i 0.8428(1) 0. 0.1979(1) 1.  0 d
  O2    O2-    4 i 0.8428(1) 0. 0.4590(2) 1.  0 d
  O3    O2-    4 i 0.2048(1) 0. 0.1504(1) 1.  0 d
  O4    O2-    4 i 0.4587(2) 0. 0.1758(2) 1.  0 d
_refine_ls_R_factor_all            0.055