Materials Data on LiVBO3 by Materials Project

Abstract

LiVBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–89°. There are a spread of Li–O bond distances ranging from 1.89–2.12 Å. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 2.14–2.42 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V2+, and one B3+ atom to form distorted edge-sharing OLiV2B trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two equivalent V2+, and one B3+ atom.