Materials Data on Li6Si2O7 by Materials Project

Abstract

Li6Si2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 trigonal bipyramid, and edges with three equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one SiO4 tetrahedra, edges with two equivalent LiO4 trigonal pyramids, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four equivalent LiO5 trigonal bipyramids, corners with eight equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Si4+ atoms.