Materials Data on Li2Ti2NiO6 by Materials Project

Abstract

Li2Ti2NiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with three equivalent TiO6 octahedra and edges with three equivalent NiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent TiO6 octahedra. There are two shorter (2.04 Å) and four longer (2.17 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ni2+ atom.