Materials Data on Li2V3NiO8 by Materials Project
Li2V3NiO8 is Spinel-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two 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 NiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There is three shorter (1.97 Å) and one longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.80 Å) and three longer (1.96 Å) Li–O bond length. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–O bond distances ranging from 1.83–2.11 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are three shorter (2.10 Å) and three longer (2.17 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Ni tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent V4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted corner-sharing OLiV3 tetrahedra.