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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 Li2Ti3CoO8 by Materials Project

Li2CoTi3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 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 55–64°. There are one shorter (2.00 Å) and three longer (2.01 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. All Li–O bond lengths are 2.14 Å. 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 1.88–2.09 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 57–63°. There is one shorter (1.98 Å) and three longer (1.99 Å) Co–O bond length. There are four inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with three equivalent OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OTi3Co trigonal pyramids.

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 Li2Ti3CoO8 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 Li2Ti3CoO8 by Materials Project

Li2CoTi3O8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. 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 three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Li–O bond lengths are 2.01 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.11 Å) and four longer (2.13 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Co–O bond lengths are 2.12 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. 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+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the sixth 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. The O–Li bond length is 2.01 Å. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. The O–Li bond length is 2.01 Å. In the eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.92 Å. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with two OLiTi2Co trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.98 Å. In the fourteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.99 Å. In the fifteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with two OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.99 Å. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. The O–Ti bond length is 1.93 Å. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. Both O–Ti bond lengths are 2.04 Å. In the eighteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.92 Å. In the nineteenth 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. There are one shorter (2.04 Å) and one longer (2.05 Å) O–Ti bond lengths. In the twentieth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.94 Å. In the twenty-third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.98 Å. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with ten OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with ten OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-seventh 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. The O–Li bond length is 2.01 Å. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ti3CoO8 by Materials Project

36 MATERIALS SCIENCE↗