Materials Data on Sr2Cu2O5 by Materials Project

Abstract

Sr2Cu2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.00 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.95–2.21 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.85 Å) and one longer (1.94 Å) Cu–O bond length. 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 distorted OSr4Cu2 octahedra that share corners with two equivalent OSr4Cu2 octahedra, corners with four equivalent OSr2Cu2 trigonal pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu3+ atoms to form distorted OSr2Cu2 trigonal pyramids that share corners with eight equivalent OSr4Cu2 octahedra and corners with two equivalent OSr2Cu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–76°.