Materials Data on Ca3CuRhO6 by Materials Project

Abstract

Ca3CuRhO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.04 Å) Rh–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form a mixture of distorted edge and corner-sharing OCa4Rh square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu2+ atom.