Materials Data on Li2V5O10 by Materials Project

Abstract

Li2V5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.65 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.81–2.19 Å. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four V+3.60+ atoms to form OLiV4 square pyramids that share a cornercorner with one OLiV4 square pyramid, corners with two equivalent OLi2V2 trigonal pyramids, an edgeedge with one OLiV4 square pyramid, and an edgeedge with one OLi2V2 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+3.60+ atoms to form OLi2V2 trigonal pyramids that share corners with two equivalent OLiV4 square pyramids, an edgeedge with one OLiV4 square pyramid, and edges with two equivalent OLi2V2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V+3.60+ atoms.