The compound described by BaIrO3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(3), one O(6), two equivalent O(1), two equivalent O(4), two equivalent O(5), and four equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(2)O6 octahedra, corners with three equivalent Ir(4)O6 octahedra, faces with three equivalent Ir(1)O6 octahedra, and faces with three equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(1), two equivalent O(2), three equivalent O(3), and six equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to two equivalent O(2), three equivalent O(6), and six equivalent O(5) atoms. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form IrO6 octahedra that share corners with three equivalent Ir(3)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. In the second Ir site, Ir(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form IrO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra and faces with two equivalent Ir(1)O6 octahedra. In the third Ir site, Ir(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form IrO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. In the fourth Ir site, Ir(4) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form IrO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra and faces with two equivalent Ir(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Ba(1), three equivalent Ba(2), one Ir(1), and one Ir(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one Ir(3), and one Ir(4) atom. In the third O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one Ir(3), and one Ir(4) atom. In the fourth O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ir(1), and one Ir(3) atom. In the fifth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(1), and one Ir(3) atom. In the sixth O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ir(1), and one Ir(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.833
_cell_length_b   5.833
_cell_length_c   14.974
_cell_angle_alpha   78.408
_cell_angle_beta   78.408
_cell_angle_gamma   59.543
_symmetry_Int_Tables_number   1
_cell_volume   427.216
_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  0.230  0.230  0.249  1.0
  Ba  Ba1  1  0.770  0.770  0.751  1.0
  Ba  Ba2  1  0.634  0.634  0.074  1.0
  Ba  Ba3  1  0.366  0.366  0.926  1.0
  Ba  Ba4  1  0.853  0.853  0.423  1.0
  Ba  Ba5  1  0.147  0.147  0.577  1.0
  Ir  Ir6  1  0.923  0.923  0.174  1.0
  Ir  Ir7  1  0.077  0.077  0.826  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
  Ir  Ir9  1  0.538  0.538  0.326  1.0
  Ir  Ir10  1  0.462  0.462  0.674  1.0
  Ir  Ir11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.717  0.717  0.231  1.0
  O  O13  1  0.283  0.283  0.769  1.0
  O  O14  1  0.706  0.204  0.261  1.0
  O  O15  1  0.796  0.294  0.739  1.0
  O  O16  1  0.294  0.796  0.739  1.0
  O  O17  1  0.204  0.706  0.261  1.0
  O  O18  1  0.115  0.115  0.096  1.0
  O  O19  1  0.885  0.885  0.904  1.0
  O  O20  1  0.646  0.127  0.084  1.0
  O  O21  1  0.873  0.354  0.916  1.0
  O  O22  1  0.354  0.873  0.916  1.0
  O  O23  1  0.127  0.646  0.084  1.0
  O  O24  1  0.370  0.835  0.407  1.0
  O  O25  1  0.165  0.630  0.593  1.0
  O  O26  1  0.630  0.165  0.593  1.0
  O  O27  1  0.835  0.370  0.407  1.0
  O  O28  1  0.358  0.358  0.423  1.0
  O  O29  1  0.642  0.642  0.577  1.0
[/CIF]
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The compound described by BaIrO3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(3), one O(6), two equivalent O(1), two equivalent O(4), two equivalent O(5), and four equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(2)O6 octahedra, corners with three equivalent Ir(4)O6 octahedra, faces with three equivalent Ir(1)O6 octahedra, and faces with three equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(1), two equivalent O(2), three equivalent O(3), and six equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to two equivalent O(2), three equivalent O(6), and six equivalent O(5) atoms. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form IrO6 octahedra that share corners with three equivalent Ir(3)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. In the second Ir site, Ir(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form IrO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra and faces with two equivalent Ir(1)O6 octahedra. In the third Ir site, Ir(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form IrO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. In the fourth Ir site, Ir(4) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form IrO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra and faces with two equivalent Ir(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Ba(1), three equivalent Ba(2), one Ir(1), and one Ir(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one Ir(3), and one Ir(4) atom. In the third O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one Ir(3), and one Ir(4) atom. In the fourth O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ir(1), and one Ir(3) atom. In the fifth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(1), and one Ir(3) atom. In the sixth O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ir(1), and one Ir(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.833
_cell_length_b   5.833
_cell_length_c   14.974
_cell_angle_alpha   78.408
_cell_angle_beta   78.408
_cell_angle_gamma   59.543
_symmetry_Int_Tables_number   1
_cell_volume   427.216
_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  0.230  0.230  0.249  1.0
  Ba  Ba1  1  0.770  0.770  0.751  1.0
  Ba  Ba2  1  0.634  0.634  0.074  1.0
  Ba  Ba3  1  0.366  0.366  0.926  1.0
  Ba  Ba4  1  0.853  0.853  0.423  1.0
  Ba  Ba5  1  0.147  0.147  0.577  1.0
  Ir  Ir6  1  0.923  0.923  0.174  1.0
  Ir  Ir7  1  0.077  0.077  0.826  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
  Ir  Ir9  1  0.538  0.538  0.326  1.0
  Ir  Ir10  1  0.462  0.462  0.674  1.0
  Ir  Ir11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.717  0.717  0.231  1.0
  O  O13  1  0.283  0.283  0.769  1.0
  O  O14  1  0.706  0.204  0.261  1.0
  O  O15  1  0.796  0.294  0.739  1.0
  O  O16  1  0.294  0.796  0.739  1.0
  O  O17  1  0.204  0.706  0.261  1.0
  O  O18  1  0.115  0.115  0.096  1.0
  O  O19  1  0.885  0.885  0.904  1.0
  O  O20  1  0.646  0.127  0.084  1.0
  O  O21  1  0.873  0.354  0.916  1.0
  O  O22  1  0.354  0.873  0.916  1.0
  O  O23  1  0.127  0.646  0.084  1.0
  O  O24  1  0.370  0.835  0.407  1.0
  O  O25  1  0.165  0.630  0.593  1.0
  O  O26  1  0.630  0.165  0.593  1.0
  O  O27  1  0.835  0.370  0.407  1.0
  O  O28  1  0.358  0.358  0.423  1.0
  O  O29  1  0.642  0.642  0.577  1.0
[/CIF]
.