DOI: 10.17188/1289046
title: Materials Data on LiTiSiO4 by Materials Project

description: LiTiSiO4 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four TiO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two TiO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four TiO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two TiO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Ti–O bond distances ranging from 2.02–2.17 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Ti–O bond distances ranging from 2.03–2.17 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 two LiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom.