DOI: 10.17188/1304218
title: Materials Data on Li4NbCo3O8 by Materials Project

description: 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.