Materials Data on SrLaCrO4 by Materials Project

Abstract

LaSrCrO4 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 2.43–2.81 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.97 Å) and two longer (2.08 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cr3+ atoms to form distorted OSr2La2Cr2 octahedra that share corners with fourteen OSrLa4Cr octahedra, edges with two equivalent OSr2La2Cr2 octahedra, and faces with eight OSrLa4Cr octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cr3+ atom to form distorted OSrLa4Cr octahedra that share corners with seventeen OSrLa4Cr octahedra, edges with eight OSrLa4Cr octahedra, and faces with four equivalent OSr2La2Cr2 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 Cr3+ atom to form distorted OSr4LaCr octahedra that share corners with seventeen OSrLa4Cr octahedra, edges with eight OSrLa4Cr octahedra, and faces with four equivalent OSr2La2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.