The material structure described by BaInO3 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second In site, In(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 8-24°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one In(1), and one In(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 3-58°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent In(1) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 2-58°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent In(2) atoms. is represented by the CIF file [CIF]
data_BaInO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.282
_cell_length_b   4.282
_cell_length_c   8.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.684
_symmetry_Int_Tables_number   1
_cell_volume   158.578
_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  0.001  0.999  0.266  1.0
  Ba  Ba1  1  0.001  0.999  0.734  1.0
  In  In2  1  0.504  0.496  0.500  1.0
  In  In3  1  0.476  0.524  0.000  1.0
  O  O4  1  0.513  0.487  0.247  1.0
  O  O5  1  0.513  0.487  0.753  1.0
  O  O6  1  0.004  0.506  0.500  1.0
  O  O7  1  0.494  0.996  0.500  1.0
  O  O8  1  0.371  0.023  0.000  1.0
  O  O9  1  0.977  0.629  0.000  1.0
[/CIF]
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The material structure described by BaInO3 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second In site, In(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 8-24°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one In(1), and one In(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 3-58°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent In(1) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 2-58°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent In(2) atoms. is represented by the CIF file [CIF]
data_BaInO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.282
_cell_length_b   4.282
_cell_length_c   8.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.684
_symmetry_Int_Tables_number   1
_cell_volume   158.578
_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  0.001  0.999  0.266  1.0
  Ba  Ba1  1  0.001  0.999  0.734  1.0
  In  In2  1  0.504  0.496  0.500  1.0
  In  In3  1  0.476  0.524  0.000  1.0
  O  O4  1  0.513  0.487  0.247  1.0
  O  O5  1  0.513  0.487  0.753  1.0
  O  O6  1  0.004  0.506  0.500  1.0
  O  O7  1  0.494  0.996  0.500  1.0
  O  O8  1  0.371  0.023  0.000  1.0
  O  O9  1  0.977  0.629  0.000  1.0
[/CIF]
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