Materials Data on SrLaScO4 by Materials Project

Abstract

SrLaScO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.91 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, four equivalent La3+, and one Sc3+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Sc3+ atom to form distorted OSr4LaSc octahedra that share corners with sixteen OSr2La2Sc2 octahedra, edges with four equivalent OSr4LaSc octahedra, and faces with four equivalent OSr2La2Sc2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Sc3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Sc2 octahedra. The corner-sharing octahedra tilt angles range from 7–52°.