Materials Data on LiTi3Zn2O8 by Materials Project

Abstract

LiTi3Zn2O8 is Spinel-derived structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Li–O bond lengths are 2.14 Å. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 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 1.94–2.07 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.99 Å) and one longer (2.00 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti+3.67+, and one Zn2+ atom. In the second O2- site, O2- is bonded to three equivalent Ti+3.67+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids.