Materials Data on Ca2Cu2O5 by Materials Project

Abstract

Ca2Cu2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.90 Å. Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form distorted edge-sharing OCa4Cu2 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Cu3+ atoms.