The material structure described by Ba2LuIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mnc space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Lu(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. Lu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LuO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Lu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Lu(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4LuIr octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Lu(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4LuIr octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_Ba2LuIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.901
_cell_length_b   5.905
_cell_length_c   5.901
_cell_angle_alpha   119.979
_cell_angle_beta   90.000
_cell_angle_gamma   119.979
_symmetry_Int_Tables_number   1
_cell_volume   145.493
_cell_formula_units_Z   1
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  0.750  0.500  0.250  1.0
  Ba  Ba1  1  0.250  0.500  0.750  1.0
  Ir  Ir2  1  0.000  0.000  0.000  1.0
  Lu  Lu3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.239  1.000  0.761  1.0
  O  O5  1  0.239  1.000  0.239  1.0
  O  O6  1  0.761  1.000  0.239  1.0
  O  O7  1  0.761  0.000  0.761  1.0
  O  O8  1  0.761  0.522  0.761  1.0
  O  O9  1  0.239  0.478  0.239  1.0
[/CIF]
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The material structure described by Ba2LuIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mnc space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Lu(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. Lu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LuO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Lu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Lu(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4LuIr octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Lu(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4LuIr octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_Ba2LuIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.901
_cell_length_b   5.905
_cell_length_c   5.901
_cell_angle_alpha   119.979
_cell_angle_beta   90.000
_cell_angle_gamma   119.979
_symmetry_Int_Tables_number   1
_cell_volume   145.493
_cell_formula_units_Z   1
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  0.750  0.500  0.250  1.0
  Ba  Ba1  1  0.250  0.500  0.750  1.0
  Ir  Ir2  1  0.000  0.000  0.000  1.0
  Lu  Lu3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.239  1.000  0.761  1.0
  O  O5  1  0.239  1.000  0.239  1.0
  O  O6  1  0.761  1.000  0.239  1.0
  O  O7  1  0.761  0.000  0.761  1.0
  O  O8  1  0.761  0.522  0.761  1.0
  O  O9  1  0.239  0.478  0.239  1.0
[/CIF]
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