The material described by Ba2IrInO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(3) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(2)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ir(1)O6 octahedra, and faces with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Ba site, Ba(2) is bonded to three equivalent O(3) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent In(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent In(2)O6 octahedra, and faces with four equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ir(1)O6 octahedra,  a faceface with one In(2)O6 octahedra, faces with three equivalent Ir(2)O6 octahedra, and faces with three equivalent In(1)O6 octahedra. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six equivalent O(2) atoms to form IrO6 octahedra that share corners with six equivalent In(1)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the second Ir site, Ir(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent In(2)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one In(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form InO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second In site, In(2) is bonded to six equivalent O(1) atoms to form InO6 octahedra that share corners with six equivalent Ir(2)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(3), three equivalent Ba(2), one Ir(2), and one In(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(3), three equivalent Ba(1), one Ir(1), and one In(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ir(2), and one In(1) atom to form a mixture of distorted face and corner-sharing OBa4InIr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2InIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.936
_cell_length_b   5.936
_cell_length_c   14.833
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   452.684
_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  0.333  0.667  0.410  1.0
  Ba  Ba1  1  0.667  0.333  0.904  1.0
  Ba  Ba2  1  0.000  0.000  0.248  1.0
  Ba  Ba3  1  0.000  0.000  0.752  1.0
  Ba  Ba4  1  0.667  0.333  0.590  1.0
  Ba  Ba5  1  0.333  0.667  0.096  1.0
  In  In6  1  0.667  0.333  0.347  1.0
  In  In7  1  0.333  0.667  0.653  1.0
  In  In8  1  0.000  0.000  0.000  1.0
  Ir  Ir9  1  0.000  0.000  0.500  1.0
  Ir  Ir10  1  0.667  0.333  0.157  1.0
  Ir  Ir11  1  0.333  0.667  0.843  1.0
  O  O12  1  0.830  0.659  0.085  1.0
  O  O13  1  0.842  0.685  0.422  1.0
  O  O14  1  0.513  0.026  0.242  1.0
  O  O15  1  0.974  0.487  0.242  1.0
  O  O16  1  0.685  0.842  0.578  1.0
  O  O17  1  0.315  0.158  0.422  1.0
  O  O18  1  0.158  0.842  0.578  1.0
  O  O19  1  0.158  0.315  0.578  1.0
  O  O20  1  0.341  0.170  0.085  1.0
  O  O21  1  0.842  0.158  0.422  1.0
  O  O22  1  0.830  0.170  0.085  1.0
  O  O23  1  0.170  0.341  0.915  1.0
  O  O24  1  0.170  0.830  0.915  1.0
  O  O25  1  0.513  0.487  0.242  1.0
  O  O26  1  0.659  0.830  0.915  1.0
  O  O27  1  0.026  0.513  0.758  1.0
  O  O28  1  0.487  0.974  0.758  1.0
  O  O29  1  0.487  0.513  0.758  1.0
[/CIF]
.
The material described by Ba2IrInO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(3) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(2)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ir(1)O6 octahedra, and faces with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Ba site, Ba(2) is bonded to three equivalent O(3) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent In(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent In(2)O6 octahedra, and faces with four equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ir(1)O6 octahedra,  a faceface with one In(2)O6 octahedra, faces with three equivalent Ir(2)O6 octahedra, and faces with three equivalent In(1)O6 octahedra. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six equivalent O(2) atoms to form IrO6 octahedra that share corners with six equivalent In(1)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the second Ir site, Ir(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent In(2)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one In(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form InO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second In site, In(2) is bonded to six equivalent O(1) atoms to form InO6 octahedra that share corners with six equivalent Ir(2)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(3), three equivalent Ba(2), one Ir(2), and one In(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(3), three equivalent Ba(1), one Ir(1), and one In(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ir(2), and one In(1) atom to form a mixture of distorted face and corner-sharing OBa4InIr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2InIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.936
_cell_length_b   5.936
_cell_length_c   14.833
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   452.684
_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  0.333  0.667  0.410  1.0
  Ba  Ba1  1  0.667  0.333  0.904  1.0
  Ba  Ba2  1  0.000  0.000  0.248  1.0
  Ba  Ba3  1  0.000  0.000  0.752  1.0
  Ba  Ba4  1  0.667  0.333  0.590  1.0
  Ba  Ba5  1  0.333  0.667  0.096  1.0
  In  In6  1  0.667  0.333  0.347  1.0
  In  In7  1  0.333  0.667  0.653  1.0
  In  In8  1  0.000  0.000  0.000  1.0
  Ir  Ir9  1  0.000  0.000  0.500  1.0
  Ir  Ir10  1  0.667  0.333  0.157  1.0
  Ir  Ir11  1  0.333  0.667  0.843  1.0
  O  O12  1  0.830  0.659  0.085  1.0
  O  O13  1  0.842  0.685  0.422  1.0
  O  O14  1  0.513  0.026  0.242  1.0
  O  O15  1  0.974  0.487  0.242  1.0
  O  O16  1  0.685  0.842  0.578  1.0
  O  O17  1  0.315  0.158  0.422  1.0
  O  O18  1  0.158  0.842  0.578  1.0
  O  O19  1  0.158  0.315  0.578  1.0
  O  O20  1  0.341  0.170  0.085  1.0
  O  O21  1  0.842  0.158  0.422  1.0
  O  O22  1  0.830  0.170  0.085  1.0
  O  O23  1  0.170  0.341  0.915  1.0
  O  O24  1  0.170  0.830  0.915  1.0
  O  O25  1  0.513  0.487  0.242  1.0
  O  O26  1  0.659  0.830  0.915  1.0
  O  O27  1  0.026  0.513  0.758  1.0
  O  O28  1  0.487  0.974  0.758  1.0
  O  O29  1  0.487  0.513  0.758  1.0
[/CIF]
.