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.