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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 Li13Ti28O56 by Materials Project

Li13Ti28O56 is Spinel-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.02 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Ti–O bond lengths. There are twenty inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the ninth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eleventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twelfth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the thirteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifteenth O site, O is bonded to one Li and three equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the eighteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the nineteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Ti24O48 by Materials Project

Li11Ti24O48 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.01 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Li–O bond lengths are 2.01 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Li–O bond lengths are 2.01 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Li–O bond lengths are 2.01 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. There are twenty-three inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Ti bond length is 2.01 Å. In the third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the fifth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the sixth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Ti bond length is 2.01 Å. In the eighth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the ninth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the eleventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twelfth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. Both O–Ti bond lengths are 2.02 Å. In the thirteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Ti bond length is 2.02 Å. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. The O–Ti bond length is 1.97 Å. In the sixteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Ti bond length is 2.02 Å. In the seventeenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eighteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. The O–Ti bond length is 1.97 Å. In the twentieth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. There are one shorter (2.01 Å) and two longer (2.02 Å) O–Ti bond lengths. In the twenty-third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. There are two shorter (2.01 Å) and one longer (2.04 Å) O–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc 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 twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.78 Å) and three longer (1.98 Å) Li–O bond length. 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 two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with five TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. 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 one Li1+ and three Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.50+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti5O12 by Materials Project

Li7Ti5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 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 LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. All Li–O bond lengths are 2.12 Å. There are five inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.06 Å) and two longer (2.07 Å) Ti–O bond lengths. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.06 Å) and two longer (2.07 Å) Ti–O bond lengths. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. All Ti–O bond lengths are 1.98 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.06 Å) and two longer (2.07 Å) Ti–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four Li1+ and two Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to four Li1+ and two Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

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 seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine TiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–58°. There are a spread of Li–O bond distances ranging from 2.07–2.62 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine TiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Li–O bond distances ranging from 2.10–2.55 Å. In the seventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. There are fourteen 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 LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 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 two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. 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 an edgeedge with one LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 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 two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ti–O bond distances ranging from 2.03–2.07 Å. In the ninth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the tenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the eleventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the twelfth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ti–O bond distances ranging from 2.01–2.08 Å. In the thirteenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.96–2.11 Å. In the fourteenth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. There are twenty-eight 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 Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with three OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, an edgeedge with one OLi2Ti3 trigonal bipyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with three OLiTi3 trigonal pyramids, edges with three OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and edges with two OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLi2Ti3 square pyramids, an edgeedge with one OLi2Ti3 trigonal bipyramid, and edges with two OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with three OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, an edgeedge with one OLi2Ti3 square pyramid, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share a cornercorner with one OLi2Ti3 square pyramid, corners with two OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and edges with two OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with three OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. 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 in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. 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 in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, a cornercorner with one OLiTi3 trigonal pyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, and a cornercorner with one OLiTi3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share a cornercorner with one OLi2Ti3 square pyramid and an edgeedge with one OLiTi3 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-second O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with three OLiTi3 trigonal pyramids, an edgeedge with one OLi2Ti3 square pyramid, an edgeedge with one OLi2Ti3 trigonal bipyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the twenty-sixth 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, a cornercorner with one OLi2Ti3 trigonal bipyramid, edges with two OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLi2Ti3 trigonal bipyramid, edges w

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 LiTi2O4 by Materials Project

LiTi2O4 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 six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Li–O bond distances ranging from 1.97–2.73 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–87°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with three equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Ti–O bond distances ranging from 1.87–2.27 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 three equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 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 two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.94–2.18 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 four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three equivalent OLi3Ti3 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three Ti+3.50+ atoms to form OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, edges with two equivalent OLi3Ti3 octahedra, an edgeedge with one OLi2Ti3 trigonal bipyramid, and edges with three equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 25°. In the fifth 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, a cornercorner with one OLiTi3 trigonal pyramid, and an edgeedge with one OLi3Ti3 octahedra. 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 in a 5-coordinate geometry to two Li1+ and three equivalent Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms.

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 Li4TiO4 by Materials Project

Li4TiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.40 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.72 Å. In the eighth 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 1.86–2.00 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.26 Å. In the tenth 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 1.94–2.52 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the thirteenth 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 1.85–2.59 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.26 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.86–2.10 Å. In the sixteenth 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 1.85–2.15 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the twenty-third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.86–2.09 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the twenty-ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the thirtieth 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 1.83–2.13 Å. In the thirty-first 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 1.85–2.62 Å. In the thirty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.95 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.76–1.88 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.86 Å. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.83–1.86 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.79–1.89 Å. In th

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 Li3Ti4O8 by Materials Project

Li3Ti4O8 crystallizes in the monoclinic P2_1 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 two equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, edges with three LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Li–O bond distances ranging from 2.00–2.27 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 six TiO6 octahedra, edges with three TiO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.17 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 three equivalent LiO6 octahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 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 three equivalent LiO6 octahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ti–O bond distances ranging from 2.01–2.11 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 six TiO6 octahedra, edges with three TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with five OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–7°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ti+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.25+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with five OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti3 trigonal bipyramids, edges with two equivalent OLi3Ti3 octahedra, edges with two OLi2Ti3 square pyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. In the seventh O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, corners with four OLi2Ti3 trigonal bipyramids, edges with two equivalent OLi3Ti3 octahedra, edges with two OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, corners with four OLi2Ti3 trigonal bipyramids, edges with two equivalent OLi3Ti3 octahedra, edges with two OLi2Ti3 square pyramids, and edges with two OLi2Ti3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti8O16 by Materials Project

Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.62+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.

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↗