The material described by BaIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and four equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(4), two equivalent O(5), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. In the second Ir site, Ir(2) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(2), one Ir(1), and one Ir(2) atom. In the second O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(2) atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(2) atoms. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ir(1), and one Ir(2) atom. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ir(1), and one Ir(2) atom. is represented by the CIF file [CIF]
data_BaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.794
_cell_length_c   14.624
_cell_angle_alpha   89.051
_cell_angle_beta   89.051
_cell_angle_gamma   119.716
_symmetry_Int_Tables_number   1
_cell_volume   426.188
_cell_formula_units_Z   6
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  0.996  0.004  0.750  1.0
  Ba  Ba1  1  0.004  0.996  0.250  1.0
  Ba  Ba2  1  0.343  0.677  0.904  1.0
  Ba  Ba3  1  0.323  0.657  0.596  1.0
  Ba  Ba4  1  0.657  0.323  0.096  1.0
  Ba  Ba5  1  0.677  0.343  0.404  1.0
  Ir  Ir6  1  0.000  0.000  0.000  1.0
  Ir  Ir7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.324  0.654  0.153  1.0
  Ir  Ir9  1  0.346  0.676  0.347  1.0
  Ir  Ir10  1  0.676  0.346  0.847  1.0
  Ir  Ir11  1  0.654  0.324  0.653  1.0
  O  O12  1  0.710  0.890  0.407  1.0
  O  O13  1  0.110  0.290  0.093  1.0
  O  O14  1  0.290  0.110  0.593  1.0
  O  O15  1  0.890  0.710  0.907  1.0
  O  O16  1  0.100  0.798  0.092  1.0
  O  O17  1  0.202  0.900  0.408  1.0
  O  O18  1  0.900  0.202  0.908  1.0
  O  O19  1  0.798  0.100  0.592  1.0
  O  O20  1  0.187  0.379  0.447  1.0
  O  O21  1  0.621  0.813  0.053  1.0
  O  O22  1  0.813  0.621  0.553  1.0
  O  O23  1  0.379  0.187  0.947  1.0
  O  O24  1  0.515  0.485  0.750  1.0
  O  O25  1  0.485  0.515  0.250  1.0
  O  O26  1  0.956  0.487  0.742  1.0
  O  O27  1  0.513  0.044  0.758  1.0
  O  O28  1  0.044  0.513  0.258  1.0
  O  O29  1  0.487  0.956  0.242  1.0
[/CIF]
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The material described by BaIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and four equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(4), two equivalent O(5), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. In the second Ir site, Ir(2) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(2), one Ir(1), and one Ir(2) atom. In the second O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(2) atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(2) atoms. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ir(1), and one Ir(2) atom. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ir(1), and one Ir(2) atom. is represented by the CIF file [CIF]
data_BaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.794
_cell_length_c   14.624
_cell_angle_alpha   89.051
_cell_angle_beta   89.051
_cell_angle_gamma   119.716
_symmetry_Int_Tables_number   1
_cell_volume   426.188
_cell_formula_units_Z   6
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  0.996  0.004  0.750  1.0
  Ba  Ba1  1  0.004  0.996  0.250  1.0
  Ba  Ba2  1  0.343  0.677  0.904  1.0
  Ba  Ba3  1  0.323  0.657  0.596  1.0
  Ba  Ba4  1  0.657  0.323  0.096  1.0
  Ba  Ba5  1  0.677  0.343  0.404  1.0
  Ir  Ir6  1  0.000  0.000  0.000  1.0
  Ir  Ir7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.324  0.654  0.153  1.0
  Ir  Ir9  1  0.346  0.676  0.347  1.0
  Ir  Ir10  1  0.676  0.346  0.847  1.0
  Ir  Ir11  1  0.654  0.324  0.653  1.0
  O  O12  1  0.710  0.890  0.407  1.0
  O  O13  1  0.110  0.290  0.093  1.0
  O  O14  1  0.290  0.110  0.593  1.0
  O  O15  1  0.890  0.710  0.907  1.0
  O  O16  1  0.100  0.798  0.092  1.0
  O  O17  1  0.202  0.900  0.408  1.0
  O  O18  1  0.900  0.202  0.908  1.0
  O  O19  1  0.798  0.100  0.592  1.0
  O  O20  1  0.187  0.379  0.447  1.0
  O  O21  1  0.621  0.813  0.053  1.0
  O  O22  1  0.813  0.621  0.553  1.0
  O  O23  1  0.379  0.187  0.947  1.0
  O  O24  1  0.515  0.485  0.750  1.0
  O  O25  1  0.485  0.515  0.250  1.0
  O  O26  1  0.956  0.487  0.742  1.0
  O  O27  1  0.513  0.044  0.758  1.0
  O  O28  1  0.044  0.513  0.258  1.0
  O  O29  1  0.487  0.956  0.242  1.0
[/CIF]
.