Materials Data on LiTiSiO4 by Materials Project

Abstract

LiTiSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.16 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.19 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.20 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra.