Materials Data on LiTiNbO4 by Materials Project

Abstract

LiTiNbO4 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. 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 NbO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Nb3+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Nb trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb3+ atoms.