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DOE OSTI2020

Materials Data on Li2Ti2O5 by Materials Project

Li2Ti2O5 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with five equivalent TiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent TiO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.76–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and one Ti4+ atom to form a mixture of corner and edge-sharing OLi3Ti tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ti2O5 by Materials Project

Li2Ti2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with five equivalent TiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent TiO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLi3Ti tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ti2O5 by Materials Project

Li2Ti2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with five TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with five TiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent TiO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.87 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent TiO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLi3Ti trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLi3Ti tetrahedra.

36 MATERIALS SCIENCE↗