Materials Data on Li4SiO4 by Materials Project

Abstract

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 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 distorted LiO4 tetrahedra that share corners with four LiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, corners with three LiO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, edges with five LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with five LiO4 tetrahedra, edges with five LiO5 square pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with three LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO5 square pyramids, corners with eight LiO4 tetrahedra, and edges with three LiO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with two equivalent OLi5Si octahedra, corners with six equivalent OLi3Si tetrahedra, and edges with six OLi5Si octahedra. The corner-sharing octahedral tilt angles are 14°. In the second O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with four OLi5Si octahedra, corners with two equivalent OLi3Si tetrahedra, and edges with eight OLi5Si octahedra. The corner-sharing octahedra tilt angles range from 14–29°. In the third O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with two equivalent OLi5Si octahedra, corners with two equivalent OLi3Si tetrahedra, and edges with nine OLi5Si octahedra. The corner-sharing octahedra tilt angles range from 15–29°. In the fourth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share corners with ten OLi5Si octahedra and an edgeedge with one OLi3Si tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°.