Materials Data on CaCuO2 by Materials Project

Abstract

CaCuO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.35 Å) and two longer (2.39 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (1.88 Å) and four longer (2.68 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Cu2+ atoms.