Materials Data on LiTiNiO4 by Materials Project

Abstract

LiTiNiO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent NiO6 octahedra. There is two shorter (1.91 Å) and four longer (2.01 Å) Ti–O bond length. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent TiO6 octahedra. There is two shorter (1.90 Å) and four longer (2.03 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNi2 trigonal pyramids.