Materials Data on Sr2Cu3O5 by Materials Project
Sr2Cu3O5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.64 Å) and two longer (2.66 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 are a spread of Cu–O bond distances ranging from 1.91–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. There are three 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 seven OSr4Cu2 octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, an edgeedge with one OSr4Cu2 octahedra, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, corners with five equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, faces with two equivalent OSr4Cu2 octahedra, and faces with two equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–64°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr4Cu2 octahedra, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.