The compound described by BaTi4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 3-coordinate geometry to three 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(2), and two equivalent O(3) atoms to form distorted corner-sharing TiO4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing TiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Ti(2) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_BaTi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.611
_cell_length_b   6.611
_cell_length_c   10.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   397.980
_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  0.667  0.333  0.542  1.0
  Ba  Ba1  1  0.333  0.667  0.042  1.0
  Ti  Ti2  1  0.812  0.188  0.193  1.0
  Ti  Ti3  1  0.623  0.812  0.693  1.0
  Ti  Ti4  1  0.188  0.377  0.693  1.0
  Ti  Ti5  1  0.812  0.623  0.193  1.0
  Ti  Ti6  1  0.377  0.188  0.193  1.0
  Ti  Ti7  1  0.188  0.812  0.693  1.0
  Ti  Ti8  1  0.000  0.000  0.443  1.0
  Ti  Ti9  1  0.000  0.000  0.943  1.0
  O  O10  1  0.854  0.146  0.020  1.0
  O  O11  1  0.709  0.854  0.520  1.0
  O  O12  1  0.146  0.291  0.520  1.0
  O  O13  1  0.854  0.709  0.020  1.0
  O  O14  1  0.291  0.146  0.020  1.0
  O  O15  1  0.146  0.854  0.520  1.0
  O  O16  1  0.000  0.000  0.758  1.0
  O  O17  1  0.000  0.000  0.258  1.0
  O  O18  1  0.492  0.508  0.225  1.0
  O  O19  1  0.984  0.492  0.725  1.0
  O  O20  1  0.508  0.016  0.725  1.0
  O  O21  1  0.492  0.984  0.225  1.0
  O  O22  1  0.508  0.492  0.725  1.0
  O  O23  1  0.016  0.508  0.225  1.0
[/CIF]
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The compound described by BaTi4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 3-coordinate geometry to three 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(2), and two equivalent O(3) atoms to form distorted corner-sharing TiO4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing TiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Ti(2) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_BaTi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.611
_cell_length_b   6.611
_cell_length_c   10.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   397.980
_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  0.667  0.333  0.542  1.0
  Ba  Ba1  1  0.333  0.667  0.042  1.0
  Ti  Ti2  1  0.812  0.188  0.193  1.0
  Ti  Ti3  1  0.623  0.812  0.693  1.0
  Ti  Ti4  1  0.188  0.377  0.693  1.0
  Ti  Ti5  1  0.812  0.623  0.193  1.0
  Ti  Ti6  1  0.377  0.188  0.193  1.0
  Ti  Ti7  1  0.188  0.812  0.693  1.0
  Ti  Ti8  1  0.000  0.000  0.443  1.0
  Ti  Ti9  1  0.000  0.000  0.943  1.0
  O  O10  1  0.854  0.146  0.020  1.0
  O  O11  1  0.709  0.854  0.520  1.0
  O  O12  1  0.146  0.291  0.520  1.0
  O  O13  1  0.854  0.709  0.020  1.0
  O  O14  1  0.291  0.146  0.020  1.0
  O  O15  1  0.146  0.854  0.520  1.0
  O  O16  1  0.000  0.000  0.758  1.0
  O  O17  1  0.000  0.000  0.258  1.0
  O  O18  1  0.492  0.508  0.225  1.0
  O  O19  1  0.984  0.492  0.725  1.0
  O  O20  1  0.508  0.016  0.725  1.0
  O  O21  1  0.492  0.984  0.225  1.0
  O  O22  1  0.508  0.492  0.725  1.0
  O  O23  1  0.016  0.508  0.225  1.0
[/CIF]
.