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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Ti3Fe3(CoO8)2 by Materials Project

Li4Ti3Fe3(CoO8)2 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, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 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 1.80–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Li–O bond distances ranging from 1.78–1.98 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 FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.98 Å) and three longer (2.01 Å) Li–O bond length. 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 CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 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 four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (1.95 Å) and two longer (2.08 Å) Ti–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four 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 Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 1.91–2.24 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.98–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Co+3.50+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with four OLiFe2Co tetrahedra and edges with two equivalent OLiTiFeCo tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe tetrahedra that share corners with four equivalent OLiTiFeCo tetrahedra and corners with three equivalent OLiTi2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom to form distorted OLiTiFeCo tetrahedra that share corners with three OLiTi2Fe tetrahedra, an edgeedge with one OLiTiFeCo tetrahedra, and an edgeedge with one OLiTi2Fe trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Co+3.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Co+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Co+3.50+ atom to form distorted OLiFe2Co tetrahedra that share corners with two equivalent OLiTiFe2 tetrahedra and a cornercorner with one OLiTi2Fe trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ti2Fe3Co3O16 by Materials Project

Li10Ti2Fe3Co3O16 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 FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. In the third 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 1.98–2.48 Å. In the fourth 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 1.98–2.47 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 1.94–2.38 Å. In the sixth 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 FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.32 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 1.96–2.41 Å. In the eighth 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 FeO6 octahedra, edges with four CoO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.11–2.30 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 1.94–2.40 Å. In the tenth 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 1.94–2.38 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 FeO6 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 FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.14 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 equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 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 FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.06–2.32 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 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 FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 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 48–49°. There are a spread of Fe–O bond distances ranging from 2.03–2.23 Å. There are three 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 TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Co–O bond distances ranging from 2.08–2.21 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, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Co–O bond distances ranging from 2.08–2.22 Å. In the third Co2+ site, Co2+ 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 FeO6 octahedra, edges with two equivalent 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 2.06–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe+2.67+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe+2.67+, and two Co2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Co2+ atoms. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom to form OLi3TiFeCo octahedra that share edges with four OLi3TiFeCo octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co2+ atoms to form OLi3TiCo2 octahedra that share edges with four OLi3TiFeCo octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom to form OLi3TiFeCo octahedra that share edges with four OLi3TiFeCo octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+, two Fe+2.67+, and one Co2+ atom to form distorted edge-sharing OLi3Fe2Co pentagonal pyramids. In the ninth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom to form OLi3TiFeCo octahedra that share edges with four OLi3TiCo2 octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+, one Fe+2.67+, and two Co2+ atoms to form distorted edge-sharing OLi3FeCo2 pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.67+ atoms to form OLi3TiFe2 octahedra that share edges with four OLi3TiFeCo octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom to form OLi3TiFeCo octahedra that share edges with four OLi3TiCo2 octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Fe2Co3O16 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 Li4Ti3Fe2Co3O16 by Materials Project

Li4Ti3Fe2Co3O16 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 FeO6 octahedra, corners with four TiO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.01 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four CoO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–1.99 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 FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 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 FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.90–2.07 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 FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–O bond distances ranging from 1.97–2.06 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 FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe tetrahedra that share corners with three OLiTi2Co tetrahedra, a cornercorner with one OLiTiFeCo trigonal pyramid, an edgeedge with one OLiTiFeCo tetrahedra, and edges with two OLiTiFeCo trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.33+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with six OLiTi2Co tetrahedra, edges with two OLiTiFeCo tetrahedra, and an edgeedge with one OLiTiFeCo trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.33+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2Fe tetrahedra and corners with five OLiTi2Co trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted corner-sharing OLiTiCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom to form distorted OLiTiFeCo tetrahedra that share corners with three OLiTi2Fe tetrahedra, a cornercorner with one OLiTiFeCo trigonal pyramid, an edgeedge with one OLiTi2Fe tetrahedra, and edges with two OLiTiFeCo trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom to form distorted OLiTiFeCo trigonal pyramids that share corners with four OLiTi2Fe tetrahedra, edges with two OLiTiFeCo tetrahedra, and an edgeedge with one OLiTi2Co trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom to form distorted OLiTiFeCo tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiTi2Co trigonal pyramid, and edges with two OLiFeCo2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom to form distorted OLiTiFeCo tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiTi2Co trigonal pyramid, and edges with two OLiFeCo2 tetrahedra. In the thirteenth 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 fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.33+ atoms to form distorted OLiFeCo2 tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiTi2Co trigonal pyramid, and edges with two OLiTiFeCo tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Fe4CoO18 by Materials Project

Li4Ti4Fe4CoO18 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–77°. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the second 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 2.17–2.67 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 FeO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.90 Å) and four longer (1.95 Å) Co–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Co4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with four equivalent OLiTi2Fe tetrahedra and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe tetrahedra that share corners with two equivalent OLiTi2Fe tetrahedra and corners with four equivalent OLi2Ti3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiFe4(Co2O9)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 Li4Ti2Fe4(CoO6)3 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 Li4Ti2Fe3Co3O16 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↗