DOI: 10.17188/1301096
title: Materials Data on Li6Ti2O7 by Materials Project

description: Li6Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. 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 1.97–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with five TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. In the sixth 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 1.89–2.38 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the eighth 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 1.93–2.76 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.96 Å) Li–O bond length. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.47 Å. In the twelfth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.71 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.90 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.79–1.90 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.79–1.90 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form corner-sharing OLi3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form distorted OLi3Ti tetrahedra that share corners with three OLi2Ti2 tetrahedra, corners with two equivalent OLi4Ti trigonal bipyramids, and an edgeedge with one OLi3Ti trigonal pyramid. In the sixth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 tetrahedra that share a cornercorner with one OLi3Ti tetrahedra, a cornercorner with one OLi4Ti trigonal bipyramid, a cornercorner with one OLi3Ti trigonal pyramid, and an edgeedge with one OLi4Ti trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form OLi3Ti trigonal pyramids that share corners with two OLi2Ti2 tetrahedra, a cornercorner with one OLi4Ti trigonal bipyramid, and an edgeedge with one OLi3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form distorted OLi4Ti trigonal bipyramids that share corners with four OLi3Ti tetrahedra, a cornercorner with one OLi3Ti trigonal pyramid, and an edgeedge with one OLi2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form corner-sharing OLi3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form distorted OLi3Ti tetrahedra that share corners with three OLi3Ti tetrahedra, a cornercorner with one OLi4Ti trigonal bipyramid, and a cornercorner with one OLi3Ti trigonal pyramid.