Materials Data on Ca(CuO2)2 by Materials Project

Abstract

Ca(CuO2)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted face-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.57 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms.