Materials Data on SrLaCuO4 by Materials Project

Abstract

LaSrCuO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.46–2.77 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.75 Å. Cu3+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu3+ atoms to form distorted OSr2La2Cu2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two equivalent OSr2La2Cu2 octahedra, and faces with eight OSrLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cu3+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Cu3+ atom to form distorted OSr4LaCu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.