Materials Data on SrLaVO4 by Materials Project

Abstract

SrLaVO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm 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 2.41–2.80 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.82 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.96–2.26 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 V3+ atoms to form distorted OSr2La2V2 octahedra that share corners with fourteen OSr2La3V octahedra, edges with two equivalent OSr2La2V2 octahedra, and faces with eight OSr2La3V octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the second O2- site, O2- is bonded to two equivalent Sr2+, three equivalent La3+, and one V3+ atom to form distorted OSr2La3V octahedra that share corners with seventeen OSr2La3V octahedra, edges with eight OSr2La3V 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 three equivalent Sr2+, two equivalent La3+, and one V3+ atom to form distorted OSr3La2V octahedra that share corners with seventeen OSr2La3V octahedra, edges with eight OSr2La3V octahedra, and faces with four equivalent OSr2La2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.