The material described by Ba3In2O5F2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent In(1)O5F octahedra. 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), four equivalent O(1), and one F(1) atom to form distorted InO5F octahedra that share corners with five equivalent In(1)O5F octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent F(1)Ba5In octahedra, corners with four equivalent O(2)Ba4In2 octahedra, and edges with four equivalent O(2)Ba4In2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to five equivalent Ba(2) and one In(1) atom to form distorted FBa5In octahedra that share  a cornercorner with one O(2)Ba4In2 octahedra, corners with four equivalent F(1)Ba5In octahedra, and edges with eight equivalent F(1)Ba5In octahedra. The corner-sharing octahedral tilt angles range from 0-25°. is represented by the CIF file [CIF]
data_Ba3In2O5F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.249
_cell_length_b   4.249
_cell_length_c   11.978
_cell_angle_alpha   100.215
_cell_angle_beta   100.215
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.310
_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  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.676  0.676  0.352  1.0
  Ba  Ba2  1  0.324  0.324  0.648  1.0
  In  In3  1  0.909  0.909  0.818  1.0
  In  In4  1  0.091  0.091  0.182  1.0
  O  O5  1  0.104  0.604  0.207  1.0
  O  O6  1  0.604  0.104  0.207  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.896  0.396  0.793  1.0
  O  O9  1  0.396  0.896  0.793  1.0
  F  F10  1  0.205  0.205  0.410  1.0
  F  F11  1  0.795  0.795  0.590  1.0
[/CIF]
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The material described by Ba3In2O5F2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent In(1)O5F octahedra. 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), four equivalent O(1), and one F(1) atom to form distorted InO5F octahedra that share corners with five equivalent In(1)O5F octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent F(1)Ba5In octahedra, corners with four equivalent O(2)Ba4In2 octahedra, and edges with four equivalent O(2)Ba4In2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to five equivalent Ba(2) and one In(1) atom to form distorted FBa5In octahedra that share  a cornercorner with one O(2)Ba4In2 octahedra, corners with four equivalent F(1)Ba5In octahedra, and edges with eight equivalent F(1)Ba5In octahedra. The corner-sharing octahedral tilt angles range from 0-25°. is represented by the CIF file [CIF]
data_Ba3In2O5F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.249
_cell_length_b   4.249
_cell_length_c   11.978
_cell_angle_alpha   100.215
_cell_angle_beta   100.215
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.310
_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  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.676  0.676  0.352  1.0
  Ba  Ba2  1  0.324  0.324  0.648  1.0
  In  In3  1  0.909  0.909  0.818  1.0
  In  In4  1  0.091  0.091  0.182  1.0
  O  O5  1  0.104  0.604  0.207  1.0
  O  O6  1  0.604  0.104  0.207  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.896  0.396  0.793  1.0
  O  O9  1  0.396  0.896  0.793  1.0
  F  F10  1  0.205  0.205  0.410  1.0
  F  F11  1  0.795  0.795  0.590  1.0
[/CIF]
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