The compound described by Ba2Ti4O13 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), one O(5), and three equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ba2Ti4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.553
_cell_length_b   7.553
_cell_length_c   9.752
_cell_angle_alpha   81.549
_cell_angle_beta   81.549
_cell_angle_gamma   30.100
_symmetry_Int_Tables_number   1
_cell_volume   275.740
_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  0.424  0.424  0.761  1.0
  Ba  Ba1  1  0.576  0.576  0.239  1.0
  Ti  Ti2  1  0.131  0.131  0.881  1.0
  Ti  Ti3  1  0.869  0.869  0.119  1.0
  Ti  Ti4  1  0.169  0.169  0.572  1.0
  Ti  Ti5  1  0.831  0.831  0.428  1.0
  O  O6  1  0.114  0.114  0.419  1.0
  O  O7  1  0.886  0.886  0.581  1.0
  O  O8  1  0.382  0.382  0.108  1.0
  O  O9  1  0.618  0.618  0.892  1.0
  O  O10  1  0.156  0.156  0.065  1.0
  O  O11  1  0.844  0.844  0.935  1.0
  O  O12  1  0.065  0.065  0.712  1.0
  O  O13  1  0.935  0.935  0.288  1.0
  O  O14  1  0.237  0.237  0.751  1.0
  O  O15  1  0.763  0.763  0.249  1.0
  O  O16  1  0.306  0.306  0.452  1.0
  O  O17  1  0.694  0.694  0.548  1.0
  O  O18  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Ba2Ti4O13 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), one O(5), and three equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ba2Ti4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.553
_cell_length_b   7.553
_cell_length_c   9.752
_cell_angle_alpha   81.549
_cell_angle_beta   81.549
_cell_angle_gamma   30.100
_symmetry_Int_Tables_number   1
_cell_volume   275.740
_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  0.424  0.424  0.761  1.0
  Ba  Ba1  1  0.576  0.576  0.239  1.0
  Ti  Ti2  1  0.131  0.131  0.881  1.0
  Ti  Ti3  1  0.869  0.869  0.119  1.0
  Ti  Ti4  1  0.169  0.169  0.572  1.0
  Ti  Ti5  1  0.831  0.831  0.428  1.0
  O  O6  1  0.114  0.114  0.419  1.0
  O  O7  1  0.886  0.886  0.581  1.0
  O  O8  1  0.382  0.382  0.108  1.0
  O  O9  1  0.618  0.618  0.892  1.0
  O  O10  1  0.156  0.156  0.065  1.0
  O  O11  1  0.844  0.844  0.935  1.0
  O  O12  1  0.065  0.065  0.712  1.0
  O  O13  1  0.935  0.935  0.288  1.0
  O  O14  1  0.237  0.237  0.751  1.0
  O  O15  1  0.763  0.763  0.249  1.0
  O  O16  1  0.306  0.306  0.452  1.0
  O  O17  1  0.694  0.694  0.548  1.0
  O  O18  1  0.000  0.000  0.000  1.0
[/CIF]
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