Materials Data on Li3Ti(BO3)2 by Materials Project

Abstract

Li3Ti(BO3)2 crystallizes in the triclinic P-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 two equivalent LiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.86–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one TiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. Ti3+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted corner-sharing OLi2TiB trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ti3+, and one B3+ atom.