The crystal structure described by Ba2InO3F crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent F(1) atoms. In(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing InO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with six equivalent O(2)Ba5In octahedra, edges with two equivalent O(1)Ba4In2 octahedra, faces with two equivalent O(2)Ba5In octahedra, and faces with four equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 20-56°. In the second O site, O(2) is bonded to five equivalent Ba(1) and one In(1) atom to form distorted OBa5In octahedra that share corners with four equivalent O(2)Ba5In octahedra, corners with twelve equivalent O(1)Ba4In2 octahedra, edges with eight equivalent O(2)Ba5In octahedra, and faces with four equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 11-56°. F(1) is bonded in a 5-coordinate geometry to five equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba2InO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.229
_cell_length_b   4.229
_cell_length_c   14.177
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.551
_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  0.000  0.500  0.898  1.0
  Ba  Ba1  1  0.500  0.000  0.102  1.0
  Ba  Ba2  1  0.000  0.500  0.621  1.0
  Ba  Ba3  1  0.500  0.000  0.379  1.0
  In  In4  1  0.500  0.000  0.768  1.0
  In  In5  1  0.000  0.500  0.232  1.0
  O  O6  1  0.500  0.500  0.258  1.0
  O  O7  1  0.000  0.000  0.258  1.0
  O  O8  1  0.500  0.000  0.919  1.0
  O  O9  1  0.000  0.500  0.081  1.0
  O  O10  1  0.000  0.000  0.742  1.0
  O  O11  1  0.500  0.500  0.742  1.0
  F  F12  1  0.000  0.500  0.428  1.0
  F  F13  1  0.500  0.000  0.572  1.0
[/CIF]
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The crystal structure described by Ba2InO3F crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent F(1) atoms. In(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing InO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with six equivalent O(2)Ba5In octahedra, edges with two equivalent O(1)Ba4In2 octahedra, faces with two equivalent O(2)Ba5In octahedra, and faces with four equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 20-56°. In the second O site, O(2) is bonded to five equivalent Ba(1) and one In(1) atom to form distorted OBa5In octahedra that share corners with four equivalent O(2)Ba5In octahedra, corners with twelve equivalent O(1)Ba4In2 octahedra, edges with eight equivalent O(2)Ba5In octahedra, and faces with four equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 11-56°. F(1) is bonded in a 5-coordinate geometry to five equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba2InO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.229
_cell_length_b   4.229
_cell_length_c   14.177
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.551
_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  0.000  0.500  0.898  1.0
  Ba  Ba1  1  0.500  0.000  0.102  1.0
  Ba  Ba2  1  0.000  0.500  0.621  1.0
  Ba  Ba3  1  0.500  0.000  0.379  1.0
  In  In4  1  0.500  0.000  0.768  1.0
  In  In5  1  0.000  0.500  0.232  1.0
  O  O6  1  0.500  0.500  0.258  1.0
  O  O7  1  0.000  0.000  0.258  1.0
  O  O8  1  0.500  0.000  0.919  1.0
  O  O9  1  0.000  0.500  0.081  1.0
  O  O10  1  0.000  0.000  0.742  1.0
  O  O11  1  0.500  0.500  0.742  1.0
  F  F12  1  0.000  0.500  0.428  1.0
  F  F13  1  0.500  0.000  0.572  1.0
[/CIF]
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