The material structure described by BaTi6O12 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(8), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Ti site, Ti(3) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the third O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ti(3), and two equivalent Ti(4) atoms. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(3), and two equivalent Ti(4) atoms. In the fifth O site, O(7) 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. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(2), and two equivalent Ti(1) atoms. In the seventh O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the eighth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. is represented by the CIF file [CIF]
data_BaTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.390
_cell_length_b   8.390
_cell_length_c   8.507
_cell_angle_alpha   107.399
_cell_angle_beta   104.763
_cell_angle_gamma   116.005
_symmetry_Int_Tables_number   1
_cell_volume   458.654
_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  0.054  0.054  1.000  1.0
  Ba  Ba1  1  0.613  0.613  0.000  1.0
  Ti  Ti2  1  0.818  0.004  0.478  1.0
  Ti  Ti3  1  0.482  0.663  0.479  1.0
  Ti  Ti4  1  0.141  0.327  0.478  1.0
  Ti  Ti5  1  0.848  0.663  0.522  1.0
  Ti  Ti6  1  0.526  0.340  0.522  1.0
  Ti  Ti7  1  0.185  0.003  0.521  1.0
  Ti  Ti8  1  0.998  0.489  0.820  1.0
  Ti  Ti9  1  0.659  0.146  0.815  1.0
  Ti  Ti10  1  0.336  0.823  0.815  1.0
  Ti  Ti11  1  0.669  0.178  0.180  1.0
  Ti  Ti12  1  0.331  0.844  0.185  1.0
  Ti  Ti13  1  0.008  0.521  0.185  1.0
  O  O14  1  0.683  0.368  0.384  1.0
  O  O15  1  0.342  0.040  0.382  1.0
  O  O16  1  0.009  0.707  0.382  1.0
  O  O17  1  0.984  0.298  0.616  1.0
  O  O18  1  0.658  0.960  0.618  1.0
  O  O19  1  0.325  0.627  0.618  1.0
  O  O20  1  0.961  0.318  0.277  1.0
  O  O21  1  0.626  0.982  0.277  1.0
  O  O22  1  0.297  0.656  0.286  1.0
  O  O23  1  0.705  0.349  0.723  1.0
  O  O24  1  0.370  0.010  0.714  1.0
  O  O25  1  0.041  0.685  0.723  1.0
  O  O26  1  0.702  0.343  0.053  1.0
  O  O27  1  0.377  0.018  0.053  1.0
  O  O28  1  0.031  0.687  0.051  1.0
  O  O29  1  0.964  0.323  0.947  1.0
  O  O30  1  0.636  0.980  0.949  1.0
  O  O31  1  0.290  0.649  0.947  1.0
  O  O32  1  0.008  0.973  0.642  1.0
  O  O33  1  0.335  0.300  0.642  1.0
  O  O34  1  0.677  0.643  0.654  1.0
  O  O35  1  0.332  0.367  0.358  1.0
  O  O36  1  0.658  0.693  0.358  1.0
  O  O37  1  0.990  0.023  0.346  1.0
[/CIF]
.
The material structure described by BaTi6O12 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(8), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Ti site, Ti(3) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the third O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ti(3), and two equivalent Ti(4) atoms. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(3), and two equivalent Ti(4) atoms. In the fifth O site, O(7) 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. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(2), and two equivalent Ti(1) atoms. In the seventh O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the eighth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. is represented by the CIF file [CIF]
data_BaTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.390
_cell_length_b   8.390
_cell_length_c   8.507
_cell_angle_alpha   107.399
_cell_angle_beta   104.763
_cell_angle_gamma   116.005
_symmetry_Int_Tables_number   1
_cell_volume   458.654
_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  0.054  0.054  1.000  1.0
  Ba  Ba1  1  0.613  0.613  0.000  1.0
  Ti  Ti2  1  0.818  0.004  0.478  1.0
  Ti  Ti3  1  0.482  0.663  0.479  1.0
  Ti  Ti4  1  0.141  0.327  0.478  1.0
  Ti  Ti5  1  0.848  0.663  0.522  1.0
  Ti  Ti6  1  0.526  0.340  0.522  1.0
  Ti  Ti7  1  0.185  0.003  0.521  1.0
  Ti  Ti8  1  0.998  0.489  0.820  1.0
  Ti  Ti9  1  0.659  0.146  0.815  1.0
  Ti  Ti10  1  0.336  0.823  0.815  1.0
  Ti  Ti11  1  0.669  0.178  0.180  1.0
  Ti  Ti12  1  0.331  0.844  0.185  1.0
  Ti  Ti13  1  0.008  0.521  0.185  1.0
  O  O14  1  0.683  0.368  0.384  1.0
  O  O15  1  0.342  0.040  0.382  1.0
  O  O16  1  0.009  0.707  0.382  1.0
  O  O17  1  0.984  0.298  0.616  1.0
  O  O18  1  0.658  0.960  0.618  1.0
  O  O19  1  0.325  0.627  0.618  1.0
  O  O20  1  0.961  0.318  0.277  1.0
  O  O21  1  0.626  0.982  0.277  1.0
  O  O22  1  0.297  0.656  0.286  1.0
  O  O23  1  0.705  0.349  0.723  1.0
  O  O24  1  0.370  0.010  0.714  1.0
  O  O25  1  0.041  0.685  0.723  1.0
  O  O26  1  0.702  0.343  0.053  1.0
  O  O27  1  0.377  0.018  0.053  1.0
  O  O28  1  0.031  0.687  0.051  1.0
  O  O29  1  0.964  0.323  0.947  1.0
  O  O30  1  0.636  0.980  0.949  1.0
  O  O31  1  0.290  0.649  0.947  1.0
  O  O32  1  0.008  0.973  0.642  1.0
  O  O33  1  0.335  0.300  0.642  1.0
  O  O34  1  0.677  0.643  0.654  1.0
  O  O35  1  0.332  0.367  0.358  1.0
  O  O36  1  0.658  0.693  0.358  1.0
  O  O37  1  0.990  0.023  0.346  1.0
[/CIF]
.