Materials Data on Sr2Cu2O5 by Materials Project

Abstract

Sr2Cu2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 Å. Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Cu3+ atoms.