Materials Data on LiTi11O20 by Materials Project

Abstract

LiTi11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (1.98 Å) Li–O bond length. There are eleven inequivalent Ti+3.55+ sites. In the first Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the third Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fourth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 Å. In the fifth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the sixth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the seventh Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the eighth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the ninth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the tenth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the eleventh Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.55+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.55+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.55+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.55+ atoms to form OTi4 trigonal pyramids that share an edgeedge with one OLiTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the eighth O2- site, O2- is bonded to four Ti+3.55+ atoms to form OTi4 trigonal pyramids that share a cornercorner with one OLiTi3 tetrahedra, an edgeedge with one OLiTi3 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.55+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.55+ atoms. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Ti+3.55+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.55+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.55+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.55+ atoms.