Materials Data on LiV5O10 by Materials Project

Abstract

LiV5O10 crystallizes in the monoclinic C2 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 1.91–2.61 Å. There are five inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the third V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. In the fourth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.80+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three V+3.80+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three V+3.80+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to one Li1+ and three V+3.80+ atoms.