The compound described by BaTi6O12 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth O site, O(3) is bonded to one Ba(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OBaTi3 trigonal pyramids. is represented by the CIF file [CIF]
data_BaTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.455
_cell_length_b   8.455
_cell_length_c   8.455
_cell_angle_alpha   106.062
_cell_angle_beta   106.061
_cell_angle_gamma   116.530
_symmetry_Int_Tables_number   1
_cell_volume   459.874
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.220  0.220  0.000  1.0
  Ba  Ba1  1  0.780  0.780  1.000  1.0
  Ti  Ti2  1  0.310  0.828  0.815  1.0
  Ti  Ti3  1  0.652  0.167  0.819  1.0
  Ti  Ti4  1  0.690  0.172  0.185  1.0
  Ti  Ti5  1  0.495  0.310  0.482  1.0
  Ti  Ti6  1  0.833  0.652  0.485  1.0
  Ti  Ti7  1  0.172  0.987  0.482  1.0
  Ti  Ti8  1  0.505  0.690  0.518  1.0
  Ti  Ti9  1  0.167  0.348  0.515  1.0
  Ti  Ti10  1  0.828  0.013  0.518  1.0
  Ti  Ti11  1  0.987  0.505  0.815  1.0
  Ti  Ti12  1  0.348  0.833  0.181  1.0
  Ti  Ti13  1  0.013  0.495  0.185  1.0
  O  O14  1  0.806  0.849  0.655  1.0
  O  O15  1  0.503  0.873  0.711  1.0
  O  O16  1  0.838  0.207  0.711  1.0
  O  O17  1  0.820  0.462  0.956  1.0
  O  O18  1  0.494  0.136  0.956  1.0
  O  O19  1  0.536  0.837  0.373  1.0
  O  O20  1  0.464  0.163  0.627  1.0
  O  O21  1  0.793  0.503  0.631  1.0
  O  O22  1  0.506  0.864  0.044  1.0
  O  O23  1  0.497  0.127  0.289  1.0
  O  O24  1  0.136  0.180  0.642  1.0
  O  O25  1  0.462  0.506  0.642  1.0
  O  O26  1  0.194  0.151  0.345  1.0
  O  O27  1  0.538  0.494  0.358  1.0
  O  O28  1  0.163  0.536  0.699  1.0
  O  O29  1  0.151  0.806  0.958  1.0
  O  O30  1  0.207  0.497  0.369  1.0
  O  O31  1  0.873  0.162  0.369  1.0
  O  O32  1  0.127  0.838  0.631  1.0
  O  O33  1  0.849  0.194  0.042  1.0
  O  O34  1  0.180  0.538  0.044  1.0
  O  O35  1  0.837  0.464  0.301  1.0
  O  O36  1  0.162  0.793  0.289  1.0
  O  O37  1  0.864  0.820  0.358  1.0
[/CIF]
.
The compound described by BaTi6O12 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth O site, O(3) is bonded to one Ba(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OBaTi3 trigonal pyramids. is represented by the CIF file [CIF]
data_BaTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.455
_cell_length_b   8.455
_cell_length_c   8.455
_cell_angle_alpha   106.062
_cell_angle_beta   106.061
_cell_angle_gamma   116.530
_symmetry_Int_Tables_number   1
_cell_volume   459.874
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.220  0.220  0.000  1.0
  Ba  Ba1  1  0.780  0.780  1.000  1.0
  Ti  Ti2  1  0.310  0.828  0.815  1.0
  Ti  Ti3  1  0.652  0.167  0.819  1.0
  Ti  Ti4  1  0.690  0.172  0.185  1.0
  Ti  Ti5  1  0.495  0.310  0.482  1.0
  Ti  Ti6  1  0.833  0.652  0.485  1.0
  Ti  Ti7  1  0.172  0.987  0.482  1.0
  Ti  Ti8  1  0.505  0.690  0.518  1.0
  Ti  Ti9  1  0.167  0.348  0.515  1.0
  Ti  Ti10  1  0.828  0.013  0.518  1.0
  Ti  Ti11  1  0.987  0.505  0.815  1.0
  Ti  Ti12  1  0.348  0.833  0.181  1.0
  Ti  Ti13  1  0.013  0.495  0.185  1.0
  O  O14  1  0.806  0.849  0.655  1.0
  O  O15  1  0.503  0.873  0.711  1.0
  O  O16  1  0.838  0.207  0.711  1.0
  O  O17  1  0.820  0.462  0.956  1.0
  O  O18  1  0.494  0.136  0.956  1.0
  O  O19  1  0.536  0.837  0.373  1.0
  O  O20  1  0.464  0.163  0.627  1.0
  O  O21  1  0.793  0.503  0.631  1.0
  O  O22  1  0.506  0.864  0.044  1.0
  O  O23  1  0.497  0.127  0.289  1.0
  O  O24  1  0.136  0.180  0.642  1.0
  O  O25  1  0.462  0.506  0.642  1.0
  O  O26  1  0.194  0.151  0.345  1.0
  O  O27  1  0.538  0.494  0.358  1.0
  O  O28  1  0.163  0.536  0.699  1.0
  O  O29  1  0.151  0.806  0.958  1.0
  O  O30  1  0.207  0.497  0.369  1.0
  O  O31  1  0.873  0.162  0.369  1.0
  O  O32  1  0.127  0.838  0.631  1.0
  O  O33  1  0.849  0.194  0.042  1.0
  O  O34  1  0.180  0.538  0.044  1.0
  O  O35  1  0.837  0.464  0.301  1.0
  O  O36  1  0.162  0.793  0.289  1.0
  O  O37  1  0.864  0.820  0.358  1.0
[/CIF]
.