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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4NbCo3O8 by Materials Project

Li4NbCo3O8 is Stannite-like 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 two equivalent NbO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Nb–O bond length. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.92–2.08 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.88–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Nb5+, and one Co+2.33+ atom to form corner-sharing OLi2NbCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and one Co+2.33+ atom to form corner-sharing OLi2NbCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+ and two Co+2.33+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Co+2.33+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+ and two Co+2.33+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Nb5+, and one Co+2.33+ atom to form corner-sharing OLi2NbCo tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two Co+2.33+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Nb5+, and one Co+2.33+ atom to form corner-sharing OLi2NbCo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbCoO4 by Materials Project

LiNbCoO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.98 Å) and two longer (2.00 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLi2NbCo trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Co trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb(CoO2)4 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 Li5Nb2Co5O12 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 Li2NbCo3O8 by Materials Project

Li2NbCo3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (1.99 Å) and one longer (2.12 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Nb–O bond lengths are 2.03 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.00 Å) and four longer (2.06 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Co3+ atoms to form distorted OLiNbCo2 trigonal pyramids that share corners with three equivalent OLiCo3 tetrahedra, corners with nine equivalent OLiNbCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two equivalent OLiNbCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co3+ atoms to form distorted OLiCo3 tetrahedra that share corners with three equivalent OLiCo3 tetrahedra, corners with nine equivalent OLiNbCo2 trigonal pyramids, and edges with three equivalent OLiNbCo2 trigonal pyramids.

36 MATERIALS SCIENCE↗