The structure described by BaTiOF4 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), one F(3), three equivalent F(1), and four equivalent F(2) atoms. Ti(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Ti(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTiOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   5.606
_cell_length_c   13.910
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.930
_cell_formula_units_Z   4
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  0.251  0.750  0.594  1.0
  Ba  Ba1  1  0.251  0.250  0.906  1.0
  Ba  Ba2  1  0.749  0.250  0.406  1.0
  Ba  Ba3  1  0.749  0.750  0.094  1.0
  Ti  Ti4  1  0.187  0.750  0.323  1.0
  Ti  Ti5  1  0.187  0.250  0.177  1.0
  Ti  Ti6  1  0.813  0.250  0.677  1.0
  Ti  Ti7  1  0.813  0.750  0.823  1.0
  O  O8  1  0.053  0.500  0.250  1.0
  O  O9  1  0.947  0.000  0.750  1.0
  O  O10  1  0.947  0.500  0.750  1.0
  O  O11  1  0.053  0.000  0.250  1.0
  F  F12  1  0.097  0.750  0.912  1.0
  F  F13  1  0.097  0.250  0.588  1.0
  F  F14  1  0.903  0.250  0.088  1.0
  F  F15  1  0.903  0.750  0.412  1.0
  F  F16  1  0.320  0.515  0.419  1.0
  F  F17  1  0.320  0.485  0.081  1.0
  F  F18  1  0.680  0.015  0.581  1.0
  F  F19  1  0.680  0.985  0.919  1.0
  F  F20  1  0.680  0.485  0.581  1.0
  F  F21  1  0.680  0.515  0.919  1.0
  F  F22  1  0.320  0.985  0.419  1.0
  F  F23  1  0.320  0.015  0.081  1.0
  F  F24  1  0.505  0.750  0.265  1.0
  F  F25  1  0.505  0.250  0.235  1.0
  F  F26  1  0.495  0.250  0.735  1.0
  F  F27  1  0.495  0.750  0.765  1.0
[/CIF]
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The structure described by BaTiOF4 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), one F(3), three equivalent F(1), and four equivalent F(2) atoms. Ti(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Ti(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTiOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   5.606
_cell_length_c   13.910
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.930
_cell_formula_units_Z   4
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  0.251  0.750  0.594  1.0
  Ba  Ba1  1  0.251  0.250  0.906  1.0
  Ba  Ba2  1  0.749  0.250  0.406  1.0
  Ba  Ba3  1  0.749  0.750  0.094  1.0
  Ti  Ti4  1  0.187  0.750  0.323  1.0
  Ti  Ti5  1  0.187  0.250  0.177  1.0
  Ti  Ti6  1  0.813  0.250  0.677  1.0
  Ti  Ti7  1  0.813  0.750  0.823  1.0
  O  O8  1  0.053  0.500  0.250  1.0
  O  O9  1  0.947  0.000  0.750  1.0
  O  O10  1  0.947  0.500  0.750  1.0
  O  O11  1  0.053  0.000  0.250  1.0
  F  F12  1  0.097  0.750  0.912  1.0
  F  F13  1  0.097  0.250  0.588  1.0
  F  F14  1  0.903  0.250  0.088  1.0
  F  F15  1  0.903  0.750  0.412  1.0
  F  F16  1  0.320  0.515  0.419  1.0
  F  F17  1  0.320  0.485  0.081  1.0
  F  F18  1  0.680  0.015  0.581  1.0
  F  F19  1  0.680  0.985  0.919  1.0
  F  F20  1  0.680  0.485  0.581  1.0
  F  F21  1  0.680  0.515  0.919  1.0
  F  F22  1  0.320  0.985  0.419  1.0
  F  F23  1  0.320  0.015  0.081  1.0
  F  F24  1  0.505  0.750  0.265  1.0
  F  F25  1  0.505  0.250  0.235  1.0
  F  F26  1  0.495  0.250  0.735  1.0
  F  F27  1  0.495  0.750  0.765  1.0
[/CIF]
.