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°.
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. All Ba(1)-O(2) bond lengths are 2.95 Å. There are four shorter (2.90 Å) and four longer (3.01 Å) Ba(1)-O(1) bond lengths. 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°. Both Lu(1)-O(2) bond lengths are 2.18 Å. All Lu(1)-O(1) bond lengths are 2.18 Å. 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°. Both Ir(1)-O(2) bond lengths are 2.00 Å. All Ir(1)-O(1) bond lengths are 1.99 Å. 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°.