Materials Data on Ca2CuO3 by Materials Project

Abstract

Ca2CuO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OCa4Cu2 octahedra, edges with two equivalent OCa4Cu2 octahedra, and faces with four equivalent OCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Cu2+ atom to form OCa5Cu octahedra that share corners with eleven OCa4Cu2 octahedra, edges with eight equivalent OCa5Cu octahedra, and faces with two equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.