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All sourcesNASA NTRSDOE OSTI
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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti2O7 by Materials Project

Li6Ti2O7 crystallizes in the monoclinic C2/c 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 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent TiO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent TiO6 octahedra, corners with six LiO5 square pyramids, edges with three equivalent TiO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent TiO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. 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, and edges with eleven LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. There are four 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 3–17°. 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 7–20°. In the third O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the fourth 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 8–20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti2O7 by Materials Project

Li6Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with five TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the fifth 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 1.97–2.42 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. In the seventh 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 1.98–2.26 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.76 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.96 Å) Li–O bond length. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.47 Å. In the twelfth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.71 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.90 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.79–1.90 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.79–1.90 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form corner-sharing OLi3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form distorted OLi3Ti tetrahedra that share corners with three OLi2Ti2 tetrahedra, corners with two equivalent OLi4Ti trigonal bipyramids, and an edgeedge with one OLi3Ti trigonal pyramid. In the sixth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 tetrahedra that share a cornercorner with one OLi3Ti tetrahedra, a cornercorner with one OLi4Ti trigonal bipyramid, a cornercorner with one OLi3Ti trigonal pyramid, and an edgeedge with one OLi4Ti trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form OLi3Ti trigonal pyramids that share corners with two OLi2Ti2 tetrahedra, a cornercorner with one OLi4Ti trigonal bipyramid, and an edgeedge with one OLi3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form distorted OLi4Ti trigonal bipyramids that share corners with four OLi3Ti tetrahedra, a cornercorner with one OLi3Ti trigonal pyramid, and an edgeedge with one OLi2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form corner-sharing OLi3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form distorted OLi3Ti tetrahedra that share corners with three OLi3Ti tetrahedra, a cornercorner with one OLi4Ti trigonal bipyramid, and a cornercorner with one OLi3Ti trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti2O7 by Materials Project

Li6Ti2O7 crystallizes in the monoclinic P2_1/c 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 six LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent 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 five LiO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent TiO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.09 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 four LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with three equivalent TiO6 octahedra, edges with three LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. 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. 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 seven LiO5 square pyramids, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four 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 1–17°. 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 6–20°. In the third O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of edge and corner-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 equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 6–20°.

36 MATERIALS SCIENCE↗