Materials Data on Ca(CuO2)2 by Materials Project

Abstract

Ca(CuO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.48 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Cu–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Cu3+ atoms.