Materials Data on Li2Ti3NiO8 by Materials Project

Abstract

Li2NiTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m 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 LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (1.96 Å) and one longer (2.09 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with four OTi3Ni trigonal pyramids and edges with two equivalent OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Ni2+ atom to form distorted corner-sharing OTi3Ni trigonal pyramids.