The material described by Ba2Ti6O13 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 11-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), one O(7), and three equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(5), one O(6), 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 13-17°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the sixth O site, O(6) is bonded in a T-shaped geometry to two equivalent Ba(1), one Ti(2), and two equivalent Ti(3) atoms. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ti(1), one Ti(3), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Ti6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.777
_cell_length_b   7.777
_cell_length_c   9.106
_cell_angle_alpha   82.159
_cell_angle_beta   82.159
_cell_angle_gamma   29.529
_symmetry_Int_Tables_number   1
_cell_volume   268.706
_cell_formula_units_Z   1
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  0.052  0.052  0.221  1.0
  Ba  Ba1  1  0.948  0.948  0.779  1.0
  Ti  Ti2  1  0.669  0.669  0.556  1.0
  Ti  Ti3  1  0.331  0.331  0.444  1.0
  Ti  Ti4  1  0.252  0.252  0.777  1.0
  Ti  Ti5  1  0.748  0.748  0.223  1.0
  Ti  Ti6  1  0.622  0.622  0.900  1.0
  Ti  Ti7  1  0.378  0.378  0.100  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.429  0.429  0.302  1.0
  O  O10  1  0.571  0.571  0.698  1.0
  O  O11  1  0.369  0.369  0.622  1.0
  O  O12  1  0.631  0.631  0.378  1.0
  O  O13  1  0.326  0.326  0.920  1.0
  O  O14  1  0.674  0.674  0.080  1.0
  O  O15  1  0.199  0.199  0.569  1.0
  O  O16  1  0.874  0.874  0.111  1.0
  O  O17  1  0.126  0.126  0.889  1.0
  O  O18  1  0.259  0.259  0.246  1.0
  O  O19  1  0.741  0.741  0.754  1.0
  O  O20  1  0.801  0.801  0.431  1.0
[/CIF]
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The material described by Ba2Ti6O13 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 11-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), one O(7), and three equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(5), one O(6), 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 13-17°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the sixth O site, O(6) is bonded in a T-shaped geometry to two equivalent Ba(1), one Ti(2), and two equivalent Ti(3) atoms. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ti(1), one Ti(3), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Ti6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.777
_cell_length_b   7.777
_cell_length_c   9.106
_cell_angle_alpha   82.159
_cell_angle_beta   82.159
_cell_angle_gamma   29.529
_symmetry_Int_Tables_number   1
_cell_volume   268.706
_cell_formula_units_Z   1
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  0.052  0.052  0.221  1.0
  Ba  Ba1  1  0.948  0.948  0.779  1.0
  Ti  Ti2  1  0.669  0.669  0.556  1.0
  Ti  Ti3  1  0.331  0.331  0.444  1.0
  Ti  Ti4  1  0.252  0.252  0.777  1.0
  Ti  Ti5  1  0.748  0.748  0.223  1.0
  Ti  Ti6  1  0.622  0.622  0.900  1.0
  Ti  Ti7  1  0.378  0.378  0.100  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.429  0.429  0.302  1.0
  O  O10  1  0.571  0.571  0.698  1.0
  O  O11  1  0.369  0.369  0.622  1.0
  O  O12  1  0.631  0.631  0.378  1.0
  O  O13  1  0.326  0.326  0.920  1.0
  O  O14  1  0.674  0.674  0.080  1.0
  O  O15  1  0.199  0.199  0.569  1.0
  O  O16  1  0.874  0.874  0.111  1.0
  O  O17  1  0.126  0.126  0.889  1.0
  O  O18  1  0.259  0.259  0.246  1.0
  O  O19  1  0.741  0.741  0.754  1.0
  O  O20  1  0.801  0.801  0.431  1.0
[/CIF]
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