The material described by Ba3LuRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) 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(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ir(1)O6 octahedra, faces with three equivalent Lu(1)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) 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 Ru(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ru(1)O6 octahedra, faces with three equivalent Lu(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. 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, faces with two equivalent Lu(1)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. Lu(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LuO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. Ru(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form RuO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Lu(1)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, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Ir(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Lu(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, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Lu(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Lu(1), and one Ir(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ru(1), and one Ir(1) atom to form a mixture of distorted corner and face-sharing OBa4IrRu octahedra. The corner-sharing octahedral tilt angles range from 4-60°. is represented by the CIF file [CIF]
data_Ba3LuIrRuO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.913
_cell_length_b   5.913
_cell_length_c   14.570
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   441.146
_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  0.333  0.667  0.592  1.0
  Ba  Ba1  1  0.667  0.333  0.407  1.0
  Ba  Ba2  1  0.667  0.333  0.092  1.0
  Ba  Ba3  1  0.333  0.667  0.907  1.0
  Ba  Ba4  1  0.000  0.000  0.250  1.0
  Ba  Ba5  1  0.000  0.000  0.750  1.0
  Lu  Lu6  1  0.000  0.000  0.499  1.0
  Lu  Lu7  1  0.000  0.000  0.999  1.0
  Ir  Ir8  1  0.333  0.667  0.337  1.0
  Ir  Ir9  1  0.667  0.333  0.837  1.0
  Ru  Ru10  1  0.667  0.333  0.662  1.0
  Ru  Ru11  1  0.333  0.667  0.162  1.0
  O  O12  1  0.174  0.826  0.087  1.0
  O  O13  1  0.174  0.348  0.087  1.0
  O  O14  1  0.652  0.826  0.087  1.0
  O  O15  1  0.826  0.174  0.915  1.0
  O  O16  1  0.826  0.652  0.915  1.0
  O  O17  1  0.348  0.174  0.915  1.0
  O  O18  1  0.826  0.174  0.587  1.0
  O  O19  1  0.826  0.652  0.587  1.0
  O  O20  1  0.348  0.174  0.587  1.0
  O  O21  1  0.174  0.826  0.415  1.0
  O  O22  1  0.174  0.348  0.415  1.0
  O  O23  1  0.652  0.826  0.415  1.0
  O  O24  1  0.490  0.510  0.249  1.0
  O  O25  1  0.490  0.980  0.249  1.0
  O  O26  1  0.020  0.510  0.249  1.0
  O  O27  1  0.510  0.490  0.749  1.0
  O  O28  1  0.510  0.020  0.749  1.0
  O  O29  1  0.980  0.490  0.749  1.0
[/CIF]
.
The material described by Ba3LuRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) 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(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ir(1)O6 octahedra, faces with three equivalent Lu(1)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) 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 Ru(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ru(1)O6 octahedra, faces with three equivalent Lu(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. 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, faces with two equivalent Lu(1)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. Lu(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LuO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. Ru(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form RuO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Lu(1)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, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Ir(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Lu(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, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Lu(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Lu(1), and one Ir(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ru(1), and one Ir(1) atom to form a mixture of distorted corner and face-sharing OBa4IrRu octahedra. The corner-sharing octahedral tilt angles range from 4-60°. is represented by the CIF file [CIF]
data_Ba3LuIrRuO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.913
_cell_length_b   5.913
_cell_length_c   14.570
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   441.146
_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  0.333  0.667  0.592  1.0
  Ba  Ba1  1  0.667  0.333  0.407  1.0
  Ba  Ba2  1  0.667  0.333  0.092  1.0
  Ba  Ba3  1  0.333  0.667  0.907  1.0
  Ba  Ba4  1  0.000  0.000  0.250  1.0
  Ba  Ba5  1  0.000  0.000  0.750  1.0
  Lu  Lu6  1  0.000  0.000  0.499  1.0
  Lu  Lu7  1  0.000  0.000  0.999  1.0
  Ir  Ir8  1  0.333  0.667  0.337  1.0
  Ir  Ir9  1  0.667  0.333  0.837  1.0
  Ru  Ru10  1  0.667  0.333  0.662  1.0
  Ru  Ru11  1  0.333  0.667  0.162  1.0
  O  O12  1  0.174  0.826  0.087  1.0
  O  O13  1  0.174  0.348  0.087  1.0
  O  O14  1  0.652  0.826  0.087  1.0
  O  O15  1  0.826  0.174  0.915  1.0
  O  O16  1  0.826  0.652  0.915  1.0
  O  O17  1  0.348  0.174  0.915  1.0
  O  O18  1  0.826  0.174  0.587  1.0
  O  O19  1  0.826  0.652  0.587  1.0
  O  O20  1  0.348  0.174  0.587  1.0
  O  O21  1  0.174  0.826  0.415  1.0
  O  O22  1  0.174  0.348  0.415  1.0
  O  O23  1  0.652  0.826  0.415  1.0
  O  O24  1  0.490  0.510  0.249  1.0
  O  O25  1  0.490  0.980  0.249  1.0
  O  O26  1  0.020  0.510  0.249  1.0
  O  O27  1  0.510  0.490  0.749  1.0
  O  O28  1  0.510  0.020  0.749  1.0
  O  O29  1  0.980  0.490  0.749  1.0
[/CIF]
.