The crystal structure described by Ba2In2O5 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. In(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing InO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent In(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Ba2In2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.109
_cell_length_b   6.109
_cell_length_c   6.109
_cell_angle_alpha   120.484
_cell_angle_beta   120.484
_cell_angle_gamma   89.164
_symmetry_Int_Tables_number   1
_cell_volume   159.990
_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  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  In  In2  1  0.731  0.731  0.000  1.0
  In  In3  1  0.269  0.269  0.000  1.0
  O  O4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.000  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Ba2In2O5 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. In(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing InO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent In(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Ba2In2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.109
_cell_length_b   6.109
_cell_length_c   6.109
_cell_angle_alpha   120.484
_cell_angle_beta   120.484
_cell_angle_gamma   89.164
_symmetry_Int_Tables_number   1
_cell_volume   159.990
_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  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  In  In2  1  0.731  0.731  0.000  1.0
  In  In3  1  0.269  0.269  0.000  1.0
  O  O4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.000  0.500  0.000  1.0
[/CIF]
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