DOI: 10.17188/1306927
title: Materials Data on LiTi2O4 by Materials Project

description: LiTi2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first 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 1.90–2.12 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 1.89–2.13 Å. In the third 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 1.89–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine TiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–58°. There are a spread of Li–O bond distances ranging from 2.07–2.62 Å. In the fifth 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 1.89–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine TiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Li–O bond distances ranging from 2.10–2.55 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 1.89–2.13 Å. There are fourteen inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the eighth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ti–O bond distances ranging from 2.03–2.07 Å. In the ninth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the tenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the eleventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the twelfth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ti–O bond distances ranging from 2.01–2.08 Å. In the thirteenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.96–2.11 Å. In the fourteenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. There are twenty-eight 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 two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with three OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, an edgeedge with one OLi2Ti3 trigonal bipyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with three OLiTi3 trigonal pyramids, edges with three OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and edges with two OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLi2Ti3 square pyramids, an edgeedge with one OLi2Ti3 trigonal bipyramid, and edges with two OLiTi3 trigonal pyramids. In the fifth 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 three OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share a cornercorner with one OLi2Ti3 square pyramid, corners with two OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and edges with two OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with three OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to 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 in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twelfth 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, a cornercorner with one OLi2Ti3 trigonal bipyramid, a cornercorner with one OLiTi3 trigonal pyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the thirteenth 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, a cornercorner with one OLi2Ti3 trigonal bipyramid, and a cornercorner with one OLiTi3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share a cornercorner with one OLi2Ti3 square pyramid and an edgeedge with one OLiTi3 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. 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 to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with three OLiTi3 trigonal pyramids, an edgeedge with one OLi2Ti3 square pyramid, an edgeedge with one OLi2Ti3 trigonal bipyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and 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 to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the twenty-sixth 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, a cornercorner with one OLi2Ti3 trigonal bipyramid, edges with two OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLi2Ti3 trigonal bipyramid, edges w