Materials Data on Sr3CuIrO6 by Materials Project
Sr3CuIrO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 2.02–2.05 Å. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ir5+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four equivalent OSr4CuIr octahedra, corners with seven equivalent OSr4Ir square pyramids, an edgeedge with one OSr4CuIr octahedra, an edgeedge with one OSr4Ir square pyramid, a faceface with one OSr4CuIr octahedra, and a faceface with one OSr4Ir square pyramid. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir5+, and one Cu1+ atom. In the third O2- site, O2- is bonded to four Sr2+ and one Ir5+ atom to form distorted OSr4Ir square pyramids that share corners with seven equivalent OSr4CuIr octahedra, corners with three equivalent OSr4Ir square pyramids, an edgeedge with one OSr4CuIr octahedra, edges with three equivalent OSr4Ir square pyramids, and a faceface with one OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 28–64°.