Materials Data on LaVO3 by Materials Project

Abstract

LaVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.79 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.02 Å) and two longer (2.11 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two V3+ atoms to form distorted corner-sharing OLa2V2 tetrahedra.