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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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma 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 LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.07 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ 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 eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.07 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.98–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti3+ 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°. In the second O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and one longer (2.10 Å) O–Li bond lengths. The O–Ti bond length is 2.10 Å. In the third O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four Ti3+ atoms to form OLi2Ti4 octahedra that share corners with six equivalent OLi2Ti4 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.10 Å. Both O–Ti bond lengths are 2.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti2O5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi4O8 by Materials Project

LiTi4O8 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 in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.04 Å. In the second 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 1.86–2.04 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 1.84–2.04 Å. There are twelve 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 edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 1.97–2.09 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 1.98–2.13 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the fifth Ti+3.75+ site, Ti+3.75+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the sixth Ti+3.75+ site, Ti+3.75+ 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 1.94–2.06 Å. In the seventh Ti+3.75+ site, Ti+3.75+ 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 48–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the eighth Ti+3.75+ site, Ti+3.75+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the ninth Ti+3.75+ site, Ti+3.75+ 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 1.95–2.02 Å. In the tenth Ti+3.75+ site, Ti+3.75+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the eleventh Ti+3.75+ site, Ti+3.75+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the twelfth Ti+3.75+ site, Ti+3.75+ 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 1.95–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form OLiTi3 trigonal pyramids that share a cornercorner with one OLi2Ti3 square pyramid and corners with two equivalent OLiTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ti+3.75+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, and an edgeedge with one OLiTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, an edgeedge with one OLi2Ti3 square pyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, an edgeedge with one OLi2Ti3 square pyramid, and an edgeedge with one OLiTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, and an edgeedge with one OLi2Ti3 square pyramid. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the twenty-fourth 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 LiTi3O4 by Materials Project

LiTi3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm 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 ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.99 Å) and four longer (2.10 Å) Li–O bond lengths. There are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ 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 ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.18 Å) Ti–O bond lengths. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.09 Å) and four longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Ti+2.33+ atoms to form a mixture of corner and edge-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Ti+2.33+ atoms to form OLiTi5 octahedra that share corners with six equivalent OLiTi5 octahedra and edges with twelve OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiO4 by Materials Project

Li4TiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. All Ti–O bond lengths are 1.84 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing OLi4Ti trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti6O13 by Materials Project

Li2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.52 Å. There are three inequivalent Ti4+ sites. In the first 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 0–28°. There are a spread of Ti–O bond distances ranging from 1.85–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3O7 by Materials Project

Li2Ti3O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–81°. There are two shorter (1.99 Å) and two longer (2.18 Å) Li–O bond lengths. 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–69°. There are a spread of Li–O bond distances ranging from 2.01–2.46 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent LiO4 trigonal pyramids, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.79–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one TiO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.78–2.26 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form OLi4Ti trigonal bipyramids that share corners with two equivalent OLi4Ti trigonal bipyramids, a cornercorner with one OTi4 trigonal pyramid, and edges with two equivalent OLi4Ti trigonal bipyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OLi4Ti trigonal bipyramid and corners with two equivalent OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiO3 by Materials Project

Li2TiO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with five equivalent TiO6 octahedra, and edges with seven equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Ti–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent 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 0–2°. In the second O2- site, O2- is bonded to four equivalent 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 0–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.97–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.97–2.54 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. There are eight inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 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, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 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, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ti–O bond distances ranging from 1.96–2.13 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 two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 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, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the seventh Ti+3.50+ site, Ti+3.50+ 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 LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the eighth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the fourth O2- site, O2- is bonded in a 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 distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth O2- site, O2- is bonded in a distorted 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 distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six 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 two shorter (2.00 Å) and four longer (2.10 Å) Li–O bond lengths. Ti3+ 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 eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.10 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ti3+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. 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 3–72°. There are a spread of Li–O bond distances ranging from 1.96–2.08 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 TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ti–O bond distances ranging from 1.95–2.18 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, corners with two equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 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+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with five OLiTi3 trigonal pyramids, an edgeedge with one OLi2Ti3 trigonal bipyramid, and edges with four OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi2Ti3 trigonal bipyramids, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗