Materials Data on SrLaVO4 by Materials Project

Abstract

SrLaVO4 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 2.42–2.81 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one V3+ atom to form distorted OSrLa4V octahedra that share corners with seventeen OSr2La2V2 octahedra, edges with eight OSrLa4V octahedra, and faces with four equivalent OSr2La2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one V3+ atom to form distorted OSr4LaV octahedra that share corners with seventeen OSr2La2V2 octahedra, edges with eight OSrLa4V octahedra, and faces with four equivalent OSr2La2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent V3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2V2 octahedra. The corner-sharing octahedra tilt angles range from 6–54°.