Materials Data on Ca4(CuO2)5 by Materials Project

Abstract

Ca4Cu5O10 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.42 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms.