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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Ti3Mn3(CoO8)2 by Materials Project

Li4Ti3Mn3(CoO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 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, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.95–2.08 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 1.80–1.96 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 1.80–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. There are three 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, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 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, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 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 MnO6 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 three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 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 51°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 2.10–2.20 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 2.10–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Co+2.50+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+2.50+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2Mn tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, and edges with two OLiTiMnCo tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+3.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.67+ atom to form distorted corner-sharing OLiTi2Mn tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.67+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with six OLiTiMnCo tetrahedra and corners with three equivalent OLiTiMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Co+2.50+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Co+2.50+ atom to form distorted OLiTiMnCo tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, and edges with two OLiTiMnCo tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Co+2.50+ atom to form distorted OLiTiMnCo tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, and edges with two OLiTiMnCo tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.50+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Co+2.50+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Co+2.50+ atom to form distorted OLiTiMnCo tetrahedra that share corners with four OLiTiMn2 tetrahedra, edges with two OLiMn2Co tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Co+2.50+ atom to form distorted OLiTiMnCo tetrahedra that share corners with four OLiTiMn2 tetrahedra, edges with two OLiMn2Co tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.67+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with six OLiTi2Co tetrahedra and edges with three OLiMn2Co tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Co+2.50+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co+2.50+ atom to form distorted OLiMn2Co tetrahedra that share corners with four OLiTiMn2 tetrahedra, edges with two OLiTiMnCo tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Co+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ti2Mn3Co3O16 by Materials Project

Li10Ti2Mn3Co3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–62°. There are a spread of Li–O bond distances ranging from 1.87–1.93 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.43 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.45 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.44 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.49 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.13–2.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.45 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.98–2.42 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 2.01–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 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 Mn–O bond distances ranging from 2.08–2.38 Å. There are three 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 two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Co–O bond distances ranging from 2.07–2.19 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 TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Co–O bond distances ranging from 2.03–2.27 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 TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Co–O bond distances ranging from 2.08–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Co+2.67+ atoms. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom to form OLi3TiMnCo octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Mn2+, and one Co+2.67+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom to form OLi3TiMnCo octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Mn2+, and one Co+2.67+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn2+, and two Co+2.67+ atoms. In the eighth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Mn2+ atoms to form OLi3TiMn2 octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.67+ atoms to form OLi3TiCo2 octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the twelfth O2- site, O2- is bonded to three Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom to form OLi3TiMnCo octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two Co+2.67+ atoms to form distorted edge-sharing OLi3MnCo2 pentagonal pyramids. In the fifteenth O2- site, O2- is bonded to three Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom to form OLi3TiMnCo octahedra that share edges with four OLi3TiCo2 octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Mn3Co3O16 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 Li4Ti3Mn2Co3O16 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 Li4Ti3Mn4(CoO9)2 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 Li4Ti4Mn4CoO18 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↗