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DOE OSTI2020

Materials Data on Li2TiCoO4 by Materials Project

Li2CoTiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.04 Å) and two longer (2.43 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.06 Å) and two longer (2.19 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.96 Å) and four longer (2.04 Å) Ti–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.06 Å) and two longer (2.21 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Co2+ atoms to form a mixture of distorted corner and edge-sharing OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six equivalent OLi3Ti2Co octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Li bond length is 2.19 Å. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six equivalent OLi3Ti2Co octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Co bond length is 2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3CoO8 by Materials Project

Li2CoTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m 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 three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (1.97 Å) and one longer (2.04 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eleven OTi3Co trigonal pyramids and edges with two equivalent OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share corners with nine OLi2Ti2 trigonal pyramids and edges with three equivalent OLiTi2Co trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2Co3O10 by Materials Project

LiTi2Co3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.42 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two TiO6 octahedra, corners with two CoO6 octahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Co–O bond distances ranging from 1.84–2.20 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, edges with three TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Co–O bond distances ranging from 1.80–1.93 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, edges with three TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Co+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one Co+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Ti4+, and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Co+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Co+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3(CoO3)6 by Materials Project

Li4Ti3(CoO3)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.80 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.12 Å) and three longer (2.30 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.68 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four CoO5 square pyramids and edges with four TiO6 octahedra. There is five shorter (1.95 Å) and one longer (2.01 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four CoO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. There are twelve inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Co–O bond distances ranging from 1.90–2.06 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Co–O bond distances ranging from 1.91–2.04 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Co–O bond distances ranging from 1.91–1.99 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with four OLiTiCo2 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLi2Ti2Co trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Co+3.33+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with four OLi2Ti3 trigonal bipyramids and corners with two equivalent OLiCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with two equivalent OLi2Co3 square pyramids, edges with three OLi2Co3 square pyramids, and edges with two equivalent OLiTiCo2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Co+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Co+3.33+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiCo2 trigonal pyramids, and edges with two equivalent OLi2Co3 square pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiCo2 trigonal pyramids, and edges with two equivalent OLi2Co3 square pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Co+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Co+3.33+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with two equivalent OLi2Co3 square pyramids, edges with three OLi2Co3 square pyramids, and edges with two equivalent OLiTiCo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with four OLi2Ti2Co trigonal bipyramids and corners with three OLiCo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Co+3.33+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with six OLiTiCo2 trigonal pyramids and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Co+3.33+ atom to form distorted OLi2Ti2Co trigonal bipyramids that share corners with six OLiCo3 trigonal pyramids and edges with two equivalent OLi2Ti2Co trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co+3.33+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with four OLi2Ti3 trigonal bipyramids and corners with two equivalent OLiTi2Co trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with two equivalent OLi2Co3 square pyramids, edges with three OLi2Co3 square pyramids, and edges with two equivalent OLiTiCo2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Ti4+, and two equivalent Co+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co+3.33+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo2O5 by Materials Project

Li2TiCo2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–2.14 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three equivalent TiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co2+ atoms to form a mixture of edge and corner-sharing OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Co2+ atoms to form OLi2Ti2Co2 octahedra that share corners with six OLi2TiCo3 octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and three Co2+ atoms to form a mixture of edge and corner-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co2+ atoms to form OLi3TiCo2 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and three Co2+ atoms to form a mixture of edge and corner-sharing OLi2TiCo3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo2O5 by Materials Project

Li2TiCo2O5 is Caswellsilverite-derived structured and crystallizes in the triclinic P-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 CoO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. 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 corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent TiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.87–2.26 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.98–2.48 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with three equivalent TiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.06–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six OLi3Ti2Co octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three equivalent Li1+, one Ti4+, and two Co2+ atoms to form OLi3TiCo2 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the third O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and four Co2+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCo4 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Co2+ atoms to form OLi2Ti2Co2 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Co2+ atoms to form OLi2Ti2Co2 octahedra that share corners with six OLi2Ti2Co2 octahedra and edges with twelve OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo3O8 by Materials Project

Li2TiCo3O8 is Spinel-derived structured and crystallizes in the monoclinic Cc 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 three equivalent TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with three CoO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There is one shorter (1.76 Å) and three longer (1.89 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CoO6 octahedra, corners with six LiO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.87–1.97 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.89–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with four OLiCo3 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLiTiCo2 tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form OLiCo3 tetrahedra that share corners with six OLiTiCo2 tetrahedra and corners with three equivalent OLiCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLiTiCo2 tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLiTiCo2 tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3CoO8 by Materials Project

Li2CoTi3O8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.79 Å) and three longer (1.94 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.80 Å) and three longer (1.94 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.99 Å) and one longer (2.10 Å) Li–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 2.11–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 2.10–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co2+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Co tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ 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 Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six OLiTi2Co tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six OLiTi2Co tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLiTi2Co tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Co2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLiTi2Co tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co2+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Co tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Co3O10 by Materials Project

Li4Ti2Co3O10 crystallizes in the triclinic P-1 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 two TiO6 octahedra, corners with three CoO6 octahedra, edges with two CoO6 octahedra, edges with three TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.09–2.21 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 two equivalent CoO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, edges with two CoO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three CoO6 octahedra, edges with two CoO6 octahedra, edges with three TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.02–2.24 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 a cornercorner with one CoO6 octahedra, corners with four LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. There are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three LiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 2.03–2.15 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five LiO6 octahedra, edges with three LiO6 octahedra, edges with three TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.94–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and three Co+2.67+ atoms to form OLiTiCo3 square pyramids that share corners with four OLi4TiCo octahedra, corners with five OLiTiCo3 square pyramids, edges with four OLi3TiCo2 octahedra, and edges with four OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, and one Co+2.67+ atom to form OLi3TiCo square pyramids that share corners with three OLi4TiCo octahedra, corners with six OLiTiCo3 square pyramids, edges with four OLi3TiCo2 octahedra, and edges with four OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the third O2- site, O2- is bonded to one Li1+, one Ti4+, and three Co+2.67+ atoms to form OLiTiCo3 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with eight OLiTiCo3 square pyramids, edges with six OLi4TiCo octahedra, and edges with two OLiTiCo3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Co+2.67+ atom to form OLi4TiCo octahedra that share corners with two OLi3TiCo2 octahedra, corners with four OLiTiCo3 square pyramids, edges with six OLi4TiCo octahedra, and edges with six OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.67+ atoms to form OLi3TiCo2 octahedra that share corners with four OLi4TiCo octahedra, corners with two OLiTiCo3 square pyramids, edges with four OLi4TiCo octahedra, and edges with eight OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with three OLi4TiCo octahedra, corners with six OLi3TiCo square pyramids, edges with six OLi4TiCo octahedra, and edges with two OLi3TiCo square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the seventh O2- site, O2- is bonded to two Li1+, one Ti4+, and two Co+2.67+ atoms to form OLi2TiCo2 square pyramids that share a cornercorner with one OLi3TiCo2 octahedra, corners with eight OLiTiCo3 square pyramids, edges with five OLi4TiCo octahedra, and edges with three OLiTiCo3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and three Co+2.67+ atoms to form OLiTiCo3 square pyramids that share corners with two OLi4TiCo octahedra, corners with seven OLiTiCo3 square pyramids, edges with five OLi4TiCo octahedra, and edges with three OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share a cornercorner with one OLi3TiCo2 octahedra, corners with five OLiTiCo3 square pyramids, edges with five OLi4TiCo octahedra, and edges with seven OLiTiCo3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the tenth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co+2.67+ atoms to form OLi2TiCo3 octahedra that share corners with three OLi4TiCo octahedra, corners with three OLiTiCo3 square pyramids, edges with three OLi4TiCo octahedra, and edges with nine OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3(CoO4)3 by Materials Project

Li4Ti3(CoO4)3 crystallizes in the triclinic P-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 six CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.14–2.28 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 a cornercorner with one LiO6 octahedra, edges with two TiO6 octahedra, edges with four CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. There are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Co–O bond distances ranging from 1.93–2.01 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Co+2.67+ atoms to form OLi2TiCo2 square pyramids that share a cornercorner with one OLi3TiCo2 octahedra, corners with three OLi2TiCo2 square pyramids, corners with three equivalent OLi2TiCo2 trigonal bipyramids, edges with two equivalent OLi3TiCo2 octahedra, edges with four OLi2TiCo2 square pyramids, and an edgeedge with one OLi2TiCo2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to two Li1+, two equivalent Ti4+, and one Co+2.67+ atom to form distorted OLi2Ti2Co square pyramids that share corners with four OLi2TiCo2 square pyramids, a cornercorner with one OLi2TiCo2 trigonal bipyramid, edges with two equivalent OLi3TiCo2 octahedra, edges with four OLi2TiCo2 square pyramids, and edges with two equivalent OLi2TiCo2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.67+ atoms to form OLi3TiCo2 octahedra that share corners with four equivalent OLi3TiCo2 octahedra, a cornercorner with one OLi2TiCo2 square pyramid, a cornercorner with one OLi2TiCo2 trigonal bipyramid, edges with eight OLi2TiCo2 square pyramids, and edges with two equivalent OLi2TiCo2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Li1+, two Ti4+, and one Co+2.67+ atom to form OLi2Ti2Co square pyramids that share corners with seven OLi2TiCo2 square pyramids, a cornercorner with one OLi2TiCo2 trigonal bipyramid, edges with four equivalent OLi3TiCo2 octahedra, edges with two OLi2TiCo2 square pyramids, and an edgeedge with one OLi2TiCo2 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two Co+2.67+ atoms to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one OLi3TiCo2 octahedra, corners with five OLi2TiCo2 square pyramids, a cornercorner with one OLi2TiCo2 trigonal bipyramid, edges with two equivalent OLi3TiCo2 octahedra, edges with four OLi2TiCo2 square pyramids, and an edgeedge with one OLi2TiCo2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiCo5O12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo2O5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti2CoO6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2Co3O10 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiCo5O12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiCo5O12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗