Sr2CaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. 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 Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Ca(1), and one Ir(1) atom to form distorted corner-sharing OSr2CaIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Ir(1) atom.
Sr2CaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(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 (2.53 Å) and one longer (2.60 Å) Sr(1)-O(1) bond length. There are a spread of Sr(1)-O(2) bond distances ranging from 2.56-2.92 Å. There are a spread of Sr(1)-O(3) bond distances ranging from 2.55-2.90 Å. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. Both Ca(1)-O(1) bond lengths are 2.30 Å. Both Ca(1)-O(2) bond lengths are 2.32 Å. Both Ca(1)-O(3) bond lengths are 2.30 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 Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. Both Ir(1)-O(1) bond lengths are 1.96 Å. Both Ir(1)-O(2) bond lengths are 1.97 Å. Both Ir(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Ca(1), and one Ir(1) atom to form distorted corner-sharing OSr2CaIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Ir(1) atom.