Materials Data on Sr2CuO4 by Materials Project
Sr2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Sr and two equivalent Cu atoms to form a mixture of face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to five equivalent Sr and one Cu atom to form distorted OSr5Cu octahedra that share corners with seventeen OSr4Cu2 octahedra, edges with eight equivalent OSr5Cu octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.