The material described by Ba(IrO3)2 crystallizes in the trigonal R3 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second Ir site, Ir(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ir(1), and one Ir(2) atom. In the second O site, O(5) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), one Ir(1), and one Ir(2) atom. In the third O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ir(2) atoms. In the fourth O site, O(1) is bonded in a distorted water-like geometry to one Ba(1), one Ir(1), and one Ir(2) atom. In the fifth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ir(1), and one Ir(2) atom. In the sixth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_Ba(IrO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.201
_cell_length_b   8.201
_cell_length_c   8.201
_cell_angle_alpha   109.578
_cell_angle_beta   109.578
_cell_angle_gamma   109.578
_symmetry_Int_Tables_number   1
_cell_volume   422.931
_cell_formula_units_Z   3
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  0.362  0.997  0.994  1.0
  Ba  Ba1  1  0.997  0.994  0.362  1.0
  Ba  Ba2  1  0.994  0.362  0.997  1.0
  Ir  Ir3  1  0.501  0.346  0.838  1.0
  Ir  Ir4  1  0.838  0.501  0.346  1.0
  Ir  Ir5  1  0.346  0.838  0.501  1.0
  Ir  Ir6  1  0.656  0.162  0.501  1.0
  Ir  Ir7  1  0.162  0.501  0.656  1.0
  Ir  Ir8  1  0.501  0.656  0.162  1.0
  O  O9  1  0.642  0.639  0.010  1.0
  O  O10  1  0.717  0.668  0.364  1.0
  O  O11  1  0.668  0.364  0.717  1.0
  O  O12  1  0.685  0.329  0.049  1.0
  O  O13  1  0.329  0.049  0.685  1.0
  O  O14  1  0.643  0.302  0.354  1.0
  O  O15  1  0.049  0.685  0.329  1.0
  O  O16  1  0.997  0.359  0.357  1.0
  O  O17  1  0.357  0.997  0.359  1.0
  O  O18  1  0.010  0.642  0.639  1.0
  O  O19  1  0.950  0.284  0.640  1.0
  O  O20  1  0.364  0.717  0.668  1.0
  O  O21  1  0.640  0.950  0.284  1.0
  O  O22  1  0.284  0.640  0.950  1.0
  O  O23  1  0.639  0.010  0.642  1.0
  O  O24  1  0.354  0.643  0.302  1.0
  O  O25  1  0.302  0.354  0.643  1.0
  O  O26  1  0.359  0.357  0.997  1.0
[/CIF]
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The material described by Ba(IrO3)2 crystallizes in the trigonal R3 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second Ir site, Ir(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ir(1), and one Ir(2) atom. In the second O site, O(5) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), one Ir(1), and one Ir(2) atom. In the third O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ir(2) atoms. In the fourth O site, O(1) is bonded in a distorted water-like geometry to one Ba(1), one Ir(1), and one Ir(2) atom. In the fifth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ir(1), and one Ir(2) atom. In the sixth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_Ba(IrO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.201
_cell_length_b   8.201
_cell_length_c   8.201
_cell_angle_alpha   109.578
_cell_angle_beta   109.578
_cell_angle_gamma   109.578
_symmetry_Int_Tables_number   1
_cell_volume   422.931
_cell_formula_units_Z   3
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  0.362  0.997  0.994  1.0
  Ba  Ba1  1  0.997  0.994  0.362  1.0
  Ba  Ba2  1  0.994  0.362  0.997  1.0
  Ir  Ir3  1  0.501  0.346  0.838  1.0
  Ir  Ir4  1  0.838  0.501  0.346  1.0
  Ir  Ir5  1  0.346  0.838  0.501  1.0
  Ir  Ir6  1  0.656  0.162  0.501  1.0
  Ir  Ir7  1  0.162  0.501  0.656  1.0
  Ir  Ir8  1  0.501  0.656  0.162  1.0
  O  O9  1  0.642  0.639  0.010  1.0
  O  O10  1  0.717  0.668  0.364  1.0
  O  O11  1  0.668  0.364  0.717  1.0
  O  O12  1  0.685  0.329  0.049  1.0
  O  O13  1  0.329  0.049  0.685  1.0
  O  O14  1  0.643  0.302  0.354  1.0
  O  O15  1  0.049  0.685  0.329  1.0
  O  O16  1  0.997  0.359  0.357  1.0
  O  O17  1  0.357  0.997  0.359  1.0
  O  O18  1  0.010  0.642  0.639  1.0
  O  O19  1  0.950  0.284  0.640  1.0
  O  O20  1  0.364  0.717  0.668  1.0
  O  O21  1  0.640  0.950  0.284  1.0
  O  O22  1  0.284  0.640  0.950  1.0
  O  O23  1  0.639  0.010  0.642  1.0
  O  O24  1  0.354  0.643  0.302  1.0
  O  O25  1  0.302  0.354  0.643  1.0
  O  O26  1  0.359  0.357  0.997  1.0
[/CIF]
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