Materials Data on LiVO2 by Materials Project

Abstract

LiVO2 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of Li–O bond distances ranging from 2.13–2.28 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are four shorter (2.06 Å) and two longer (2.07 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent V3+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form edge-sharing OLi3V3 octahedra.