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DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m 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 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.14 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 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 3°. All Ti–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiO3 by Materials Project

Li2TiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c 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 two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.11 Å) and two longer (2.14 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.12 Å) Li–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.12 Å) Ti–O bond lengths. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti4O8 by Materials Project

Li3Ti4O8 crystallizes in the monoclinic P2 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 distorted LiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with eight LiO6 octahedra, edges with four TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Li–O bond distances ranging from 1.94–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Li–O bond distances ranging from 1.91–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Li–O bond distances ranging from 1.93–2.24 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 LiO6 octahedra, corners with eight TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ti–O bond distances ranging from 2.05–2.09 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 four equivalent LiO6 octahedra, corners with eight TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ti–O bond distances ranging from 2.05–2.08 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 four equivalent LiO6 octahedra, corners with eight TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 2.00–2.12 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 eight TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.25+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ti+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.02 Å. Ti+3.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.02 Å. O2- is bonded to one Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi6O12 by Materials Project

LiTi6O12 crystallizes in the monoclinic P2_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 1.86–2.13 Å. There are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ 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 1.94–2.08 Å. In the second Ti+3.83+ site, Ti+3.83+ 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 1.93–2.05 Å. In the third Ti+3.83+ site, Ti+3.83+ 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 45–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the fourth Ti+3.83+ site, Ti+3.83+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the fifth Ti+3.83+ site, Ti+3.83+ 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 1.92–2.06 Å. In the sixth Ti+3.83+ site, Ti+3.83+ 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 45–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 four LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–71°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–71°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. There are six 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 four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–24°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 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 four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with four TiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the third Ti+3.50+ site, Ti+3.50+ 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 two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the fourth Ti+3.50+ site, Ti+3.50+ 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 four TiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. In the fifth Ti+3.50+ site, Ti+3.50+ 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 two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the sixth Ti+3.50+ site, Ti+3.50+ 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 four TiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. 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 to two Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. 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 to two Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. 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 two Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m 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 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.13 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 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 3°. All Ti–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi4O8 by Materials Project

LiTi4O8 crystallizes in the triclinic P-1 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 and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.19–2.23 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 TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 1.99 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six TiO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six TiO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All Ti–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti4O8 by Materials Project

Li3Ti4O8 crystallizes in the trigonal R-3m 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 four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are two shorter (2.16 Å) and four longer (2.18 Å) Li–O bond lengths. There are two 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 3–7°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first 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 equivalent OLi2Ti3 square pyramids, edges with four equivalent OLi3Ti3 octahedra, and edges with four equivalent OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the monoclinic P2_1/m 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 1.93–2.13 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 edge-sharing TiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. 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 1.98–2.10 Å. There are three 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 in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti4O8 by Materials Project

Li3Ti4O8 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 six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with eight TiO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Li–O bond lengths. 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 TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.05 Å) and two longer (2.11 Å) Ti–O bond lengths. 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 LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 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 six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.05 Å) and two longer (2.10 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi2Ti4 octahedra, and edges with four OLi3Ti2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Ti+3.25+ atoms to form OLi2Ti4 octahedra that share corners with six equivalent OLi2Ti4 octahedra and edges with twelve OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi2Ti4 octahedra, and edges with four equivalent OLi2Ti3 square pyramids.

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 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 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 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↗