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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Ti4V4CoO18 by Materials Project

Li4Ti4V4CoO18 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four 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 VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–76°. There are a spread of Li–O bond distances ranging from 2.11–2.24 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 2.13–2.62 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 2.13–2.62 Å. In the fourth 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 VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–76°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. 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 VO6 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 50°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four VO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four VO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 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 50°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of V–O bond distances ranging from 2.02–2.10 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 VO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.04 Å) and two longer (2.34 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 two equivalent VO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.05 Å) and two longer (2.34 Å) Co–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form distorted OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2VCo2 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one V+3.50+, and two equivalent Co2+ atoms to form OLi2VCo2 square pyramids that share corners with two equivalent OLi2VCo2 square pyramids, a cornercorner with one OLi2V3 trigonal bipyramid, and edges with three equivalent OLi2VCo2 square pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and two equivalent V+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and two equivalent V+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V+3.50+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one V+3.50+, and two equivalent Co2+ atoms to form OLi2VCo2 square pyramids that share corners with two equivalent OLi2VCo2 square pyramids, a cornercorner with one OLi2V3 trigonal bipyramid, and edges with three equivalent OLi2VCo2 square pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form distorted OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2VCo2 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2V3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2V3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3V2Co3O16 by Materials Project

Li4Ti3V2Co3O16 is Hausmannite-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 VO6 octahedra, corners with four TiO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Li–O bond distances ranging from 1.86–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Li–O bond distances ranging from 1.86–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Li–O bond distances ranging from 1.96–2.01 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 VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–O bond distances ranging from 1.83–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.34 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.77–2.23 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.78–2.24 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 VO6 octahedra, corners with four LiO4 tetrahedra, edges with four TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Co–O bond distances ranging from 1.95–2.14 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.16 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.20 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 V5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form corner-sharing OLiTi2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co2+ atoms to form 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 V5+, and one Co2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V5+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with three OLiTi2Co tetrahedra and an edgeedge with one OLiTiVCo tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V5+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with three OLiTi2Co tetrahedra and an edgeedge with one OLiTiVCo tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Co2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one V5+, and two Co2+ atoms to form distorted corner-sharing OLiVCo2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3V3(CoO8)2 by Materials Project

Li4Ti3V3(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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.97–2.07 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 1.79–1.97 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 1.80–1.96 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 VO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.98–2.05 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 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 octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–O bond distances ranging from 1.87–2.08 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–O bond distances ranging from 1.88–2.06 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 TiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Co–O bond distances ranging from 2.07–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 2.07–2.26 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 V4+, and one Co2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2V tetrahedra and edges with two OLiTiVCo tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one V4+ atom to form distorted corner-sharing OLiTi2V tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V4+ atoms to form distorted corner-sharing OLiTiV2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Co2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with four OLiTi2Co tetrahedra and edges with two OLiTiVCo tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with four OLiTi2Co tetrahedra and edges with two OLiTiVCo tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with four OLiTiV2 tetrahedra and edges with two OLiV2Co tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with four OLiTiV2 tetrahedra and edges with two OLiV2Co tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co tetrahedra that share corners with four OLiTiV2 tetrahedra and edges with two OLiTiVCo tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2V3Co3O16 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 Li4Ti2V3Co3O16 by Materials Project

Li4Ti2V3Co3O16 is Hausmannite-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 TiO6 octahedra, corners with four CoO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two VO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.82–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.83–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four VO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Li–O bond distances ranging from 1.97–1.99 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 corners with two equivalent CoO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.22 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 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 51–53°. There are a spread of V–O bond distances ranging from 1.88–2.14 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.87–2.15 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.80–2.10 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, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.98–2.06 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 LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.93–2.15 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, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 2.02–2.13 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 V+4.67+, and one Co2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co2+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with three OLiVCo2 tetrahedra, a cornercorner with one OLiTiVCo trigonal pyramid, an edgeedge with one OLiTiVCo tetrahedra, and an edgeedge with one OLiTiVCo trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Co2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Co2+ atoms to form OLiVCo2 tetrahedra that share corners with four OLiTiCo2 tetrahedra and corners with two equivalent OLiTiVCo trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Co2+ atom to form OLiV2Co tetrahedra that share corners with two equivalent OLiTiVCo tetrahedra and corners with two equivalent OLiTiV2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with three OLiTiCo2 tetrahedra, a cornercorner with one OLiTiVCo trigonal pyramid, an edgeedge with one OLiTiCo2 tetrahedra, and an edgeedge with one OLiTiVCo trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom to form distorted OLiTiVCo trigonal pyramids that share corners with four OLiTiCo2 tetrahedra and edges with two OLiTiVCo tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with two equivalent OLiV2Co tetrahedra, a cornercorner with one OLiTiV2 trigonal pyramid, and an edgeedge with one OLiTiV2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+4.67+ atoms to form distorted OLiTiV2 trigonal pyramids that share corners with three OLiV2Co tetrahedra and an edgeedge with one OLiTiVCo tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom.

36 MATERIALS SCIENCE↗