Materials Data on Sr2Cu3O5 by Materials Project

Abstract

Sr2Cu3O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.63 Å) and two longer (2.74 Å) Sr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 2–65°.