Materials Data on SrCu2O3 by Materials Project

Abstract

SrCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.77 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.06 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with three equivalent OSr2Cu2 tetrahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr2Cu2 tetrahedra, and edges with three equivalent OSr2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr2Cu2 tetrahedra that share corners with two equivalent OSr2Cu2 tetrahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, and edges with four equivalent OSr2Cu3 trigonal bipyramids.