DOI: 10.17188/1292229
title: Materials Data on Li4V3SiO10 by Materials Project

description: Li4V3SiO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with five VO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with three VO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with three VO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four VO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.87 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.90 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent VO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.88 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three VO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and one V4+ atom to form OLi3V tetrahedra that share corners with four OLi3V tetrahedra and an edgeedge with one OLi3Si tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one V4+ atom to form a mixture of edge and corner-sharing OLi3V tetrahedra. In the sixth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi3Si tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OLi3V tetrahedra. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom.