DOI: 10.17188/1291718
title: Materials Data on LiTi2O4 by Materials Project

description: LiTi2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first 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 1.95–2.16 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the third 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 1.98–2.16 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. 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 1.99–2.18 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the seventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the eighth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the ninth 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 1.96–2.13 Å. There are eighteen inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.06 Å. In the eighth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the ninth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.07 Å. In the tenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.03 Å. In the eleventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.08 Å. In the twelfth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.09 Å. In the thirteenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.12 Å. In the fourteenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the fifteenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the sixteenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the seventeenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the eighteenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 trigonal pyramids, and edges with two OLiTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with three OLiTi3 trigonal pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 trigonal pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with three OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, an edgeedge with one OLi2Ti3 square pyramid, and edges with two OLiTi3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 square pyramids. In the twenty-eighth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with four OLiTi3 trigonal pyramids and edges with two OLi2Ti3 square pyramids. In the twenty-ninth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with five OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the thirtieth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with three OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, and edges with two OLiTi3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the thirty-second O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share a cornercorner with one OLi2Ti3 square pyramid, corners with two OLiTi3 trigonal pyramids, and edges with two OLi2Ti3 square pyramids. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the thirty-fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three OLi2Ti3 square pyramids, corners with two OLiTi3 trigonal pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the thirty-fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with three OLiTi3 trigonal pyramids, and an edgeedge with one OLi2Ti3 square pyramid. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms.