Ca2VIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one V(1), and one Ir(1) atom to form distorted corner-sharing OCa2VIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one V(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one V(1), and one Ir(1) atom.
Ca2VIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.32 Å) and one longer (2.41 Å) Ca(1)-O(1) bond length. There are a spread of Ca(1)-O(2) bond distances ranging from 2.36-2.70 Å. There are a spread of Ca(1)-O(3) bond distances ranging from 2.35-2.65 Å. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. Both V(1)-O(1) bond lengths are 1.91 Å. Both V(1)-O(2) bond lengths are 1.93 Å. Both V(1)-O(3) bond lengths are 1.93 Å. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. Both Ir(1)-O(1) bond lengths are 2.04 Å. Both Ir(1)-O(2) bond lengths are 2.05 Å. Both Ir(1)-O(3) bond lengths are 2.05 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one V(1), and one Ir(1) atom to form distorted corner-sharing OCa2VIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one V(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one V(1), and one Ir(1) atom.