DOI: 10.17188/1207082
title: Materials Data on Li4SiO4 by Materials Project

description: Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 four SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight LiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are eight 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 6-coordinate geometry to five Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi3Si tetrahedra and a cornercorner with one OLi4Si trigonal bipyramid. In the fourth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi3Si tetrahedra and a cornercorner with one OLi4Si trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom.