Materials Data on LiGa5O8 by Materials Project

Abstract

LiGa5O8 is Spinel-like structured and crystallizes in the cubic P4_332 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 GaO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Li–O bond lengths are 2.10 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.88 Å) and one longer (1.92 Å) Ga–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 four Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms.