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DOE OSTI2020

Materials Data on Li3Ti6O13 by Materials Project

Li3Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. There are three inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.49 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.40 Å. In the third Ti+3.83+ site, Ti+3.83+ 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 0–9°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three equivalent Ti+3.83+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiTi4 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi3O6 by Materials Project

LiTi3O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 1.86–2.06 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.67+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, edges with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.67+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with three equivalent OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.67+ atoms to form OLiTi3 trigonal pyramids that share corners with three equivalent OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.09 Å) and three longer (2.22 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.06 Å) and three longer (2.07 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OLi3Ti3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti4O8 by Materials Project

Li3Ti4O8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.64 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with five TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with five TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Li–O bond distances ranging from 1.95–2.38 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 1.85–2.25 Å. There are four inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.95–2.23 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 2.00–2.07 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the fourth Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Ti–O bond distances ranging from 1.99–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.25+ atoms to form OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, corners with two equivalent OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 12–25°. In the second O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLiTi3 trigonal pyramids, edges with six OLi3Ti3 octahedra, and edges with three OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.25+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, and edges with two equivalent OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ti+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Ti+3.25+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLiTi3 trigonal pyramids, edges with six OLi3Ti3 octahedra, and edges with three OLiTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.25+ atoms to form OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 14–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi4O8 by Materials Project

LiTi4O8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. 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 1.87–2.13 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.75+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
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 Li2Ti3O7 by Materials Project

Li2Ti3O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with five equivalent TiO5 trigonal bipyramids, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO5 trigonal bipyramids, corners with four equivalent TiO5 trigonal bipyramids, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with five equivalent LiO5 trigonal bipyramids, an edgeedge with one TiO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of Ti–O bond distances ranging from 1.82–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 tetrahedra that share corners with six OLi2Ti2 tetrahedra, corners with four equivalent OLiTi3 trigonal pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with seven OLi2Ti2 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, an edgeedge with one OLi2Ti2 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ti4+ atoms to form OLi2Ti2 tetrahedra that share corners with six equivalent OLi2Ti2 tetrahedra and corners with six equivalent OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti3O8 by Materials Project

Li5Ti3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.14 Å) and four longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.10 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.10 Å. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.00 Å) and two longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve equivalent OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti+3.67+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti8O16 by Materials Project

Li5Ti8O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–77°. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–85°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two TiO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with eight TiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 1.94–2.66 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are eight inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the fifth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.16 Å. In the sixth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the seventh Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.16 Å. In the eighth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti3 trigonal bipyramids, an edgeedge with one OLi3Ti3 octahedra, 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+3.38+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, corners with four OLi2Ti3 trigonal bipyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLi3Ti3 octahedra, an edgeedge with one OLi2Ti3 square pyramid, and an edgeedge with one OLi2Ti3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, corners with three OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTi3 trigonal pyramids, an edgeedge with one OLi3Ti3 octahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two OLi2Ti3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.38+ atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form distorted OLi2Ti3 square pyramids that share a cornercorner with one OLi3Ti3 octahedra, corners with two OLi2Ti3 trigonal bipyramids, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with three OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti3 trigonal bipyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–31°. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, and edges with two OLi2Ti3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ti+3.38+ atoms to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3O6 by Materials Project

Li2Ti3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi8O16 by Materials Project

LiTi8O16 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. 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 1.86–2.07 Å. There are five inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. 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 1.87–2.12 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. In the second Ti+3.50+ site, Ti+3.50+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLi2Ti3 square 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 to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.19 Å) and two longer (2.20 Å) Li–O bond lengths. There are two 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 edges with four equivalent LiO6 octahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.00 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 six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.02 Å) and four longer (2.04 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti4O8 by Materials Project

Li3Ti4O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. There are three inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 2.04–2.10 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and four Ti+3.25+ atoms to form OLiTi4 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi3Ti2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLiTi4 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi3Ti2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti7O16 by Materials Project

Li4Ti7O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three 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 1.90–2.03 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Li–O bond distances ranging from 2.04–2.22 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 1.87–2.05 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the third Ti4+ site, Ti4+ 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 48–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the fourth Ti4+ site, Ti4+ 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 45–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi2Ti2 tetrahedra, edges with two equivalent OLi3Ti2 square pyramids, and edges with two equivalent OLi2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti2 tetrahedra, a cornercorner with one OLi2Ti2 trigonal pyramid, and edges with two OLi3Ti2 square pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with two equivalent OLi2Ti2 tetrahedra, a cornercorner with one OLi2Ti2 trigonal pyramid, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLi2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form OLi2Ti2 trigonal pyramids that share a cornercorner with one OLi3Ti2 square pyramid and corners with five OLi2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 pentagonal pyramids, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. All Li–O bond lengths are 2.12 Å. Ti3+ is bonded to six equivalent O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti2O7 by Materials Project

Li6Ti2O7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with seven LiO5 trigonal bipyramids, edges with three equivalent TiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with six LiO5 trigonal bipyramids, edges with four equivalent TiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with ten LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi5Ti octahedra and edges with ten OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with nine OLi4Ti2 octahedra, edges with seven OLi4Ti2 octahedra, and a faceface with one OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 4–47°. In the third O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of corner, edge, and face-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 3–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti2O7 by Materials Project

Li6Ti2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five LiO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with seven LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, edges with three LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent TiO6 octahedra, corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three TiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent TiO6 octahedra, corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three TiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with eight LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with four TiO6 octahedra, edges with three LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with nine LiO5 square pyramids, edges with four TiO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one TiO6 octahedra, edges with nine LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one TiO6 octahedra, edges with nine LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi5Ti octahedra and edges with ten OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the second O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. In the third O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of corner and edge-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fourth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. In the fifth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. In the sixth O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of corner and edge-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 4–18°.

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