Materials Data on Li3V(SO4)3 by Materials Project

Abstract

Li3V(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.42 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. All V–O bond lengths are 2.05 Å. In the second V5+ site, V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. All V–O bond lengths are 2.00 Å. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one S+5.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one S+5.33+ atom.