Materials Data on SrLa3(CuO4)2 by Materials Project

Abstract

SrLa3(CuO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.48–2.74 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.75 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.74 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.75 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.91–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.50+ atom. In the third O2- site, O2- is bonded to one Sr2+, four La3+, and one Cu+2.50+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with four OSr2La3Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cu+2.50+ atom to form distorted OSr2La3Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with six OSrLa4Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cu+2.50+ atom to form distorted OSr2La3Cu octahedra that share corners with sixteen OSr2La3Cu octahedra, edges with six OSrLa4Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 22–51°.