Sr3CuIrO6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Ir(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), three equivalent Sr(2), one Ir(1), and one Cu(1) atom to form distorted OSr4CuIr octahedra that share corners with three equivalent O(2)Sr4CuIr octahedra, corners with four equivalent O(1)Sr4CuIr octahedra, corners with seven equivalent O(3)Sr4Ir square pyramids,  an edgeedge with one O(1)Sr4CuIr octahedra, edges with three equivalent O(2)Sr4CuIr octahedra,  an edgeedge with one O(3)Sr4Ir square pyramid,  a faceface with one O(1)Sr4CuIr octahedra, faces with two equivalent O(2)Sr4CuIr octahedra, and  a faceface with one O(3)Sr4Ir square pyramid. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to one Sr(1), three equivalent Sr(2), one Ir(1), and one Cu(1) atom to form distorted OSr4CuIr octahedra that share corners with three equivalent O(1)Sr4CuIr octahedra, corners with seven equivalent O(2)Sr4CuIr octahedra, corners with four equivalent O(3)Sr4Ir square pyramids,  an edgeedge with one O(2)Sr4CuIr octahedra, edges with three equivalent O(1)Sr4CuIr octahedra,  an edgeedge with one O(3)Sr4Ir square pyramid, faces with two equivalent O(1)Sr4CuIr octahedra, and faces with two equivalent O(3)Sr4Ir square pyramids. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), and one Ir(1) atom to form OSr4Ir square pyramids that share corners with four equivalent O(2)Sr4CuIr octahedra, corners with seven equivalent O(1)Sr4CuIr octahedra, corners with three equivalent O(3)Sr4Ir square pyramids,  an edgeedge with one O(1)Sr4CuIr octahedra,  an edgeedge with one O(2)Sr4CuIr octahedra, edges with three equivalent O(3)Sr4Ir square pyramids,  a faceface with one O(1)Sr4CuIr octahedra, and faces with two equivalent O(2)Sr4CuIr octahedra. The corner-sharing octahedral tilt angles range from 28-66°.
Sr3CuIrO6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Both Sr(1)-O(1) bond lengths are 2.81 Å. Both Sr(1)-O(2) bond lengths are 2.84 Å. There are two shorter (2.51 Å) and two longer (2.61 Å) Sr(1)-O(3) bond lengths. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. There is one shorter (2.52 Å) and one longer (2.67 Å) Sr(2)-O(3) bond length. There are a spread of Sr(2)-O(1) bond distances ranging from 2.50-2.80 Å. There are a spread of Sr(2)-O(2) bond distances ranging from 2.53-2.77 Å. Ir(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. 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 2.02 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 2.03 Å. Both Cu(1)-O(2) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), three equivalent Sr(2), one Ir(1), and one Cu(1) atom to form distorted OSr4CuIr octahedra that share corners with three equivalent O(2)Sr4CuIr octahedra, corners with four equivalent O(1)Sr4CuIr octahedra, corners with seven equivalent O(3)Sr4Ir square pyramids,  an edgeedge with one O(1)Sr4CuIr octahedra, edges with three equivalent O(2)Sr4CuIr octahedra,  an edgeedge with one O(3)Sr4Ir square pyramid,  a faceface with one O(1)Sr4CuIr octahedra, faces with two equivalent O(2)Sr4CuIr octahedra, and  a faceface with one O(3)Sr4Ir square pyramid. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to one Sr(1), three equivalent Sr(2), one Ir(1), and one Cu(1) atom to form distorted OSr4CuIr octahedra that share corners with three equivalent O(1)Sr4CuIr octahedra, corners with seven equivalent O(2)Sr4CuIr octahedra, corners with four equivalent O(3)Sr4Ir square pyramids,  an edgeedge with one O(2)Sr4CuIr octahedra, edges with three equivalent O(1)Sr4CuIr octahedra,  an edgeedge with one O(3)Sr4Ir square pyramid, faces with two equivalent O(1)Sr4CuIr octahedra, and faces with two equivalent O(3)Sr4Ir square pyramids. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), and one Ir(1) atom to form OSr4Ir square pyramids that share corners with four equivalent O(2)Sr4CuIr octahedra, corners with seven equivalent O(1)Sr4CuIr octahedra, corners with three equivalent O(3)Sr4Ir square pyramids,  an edgeedge with one O(1)Sr4CuIr octahedra,  an edgeedge with one O(2)Sr4CuIr octahedra, edges with three equivalent O(3)Sr4Ir square pyramids,  a faceface with one O(1)Sr4CuIr octahedra, and faces with two equivalent O(2)Sr4CuIr octahedra. The corner-sharing octahedral tilt angles range from 28-66°.