Materials Data on Li5GaO4 by Materials Project

Abstract

Li5GaO4 crystallizes in the tetragonal P4_22_12 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent GaO4 tetrahedra. All Li–O bond lengths are 2.00 Å. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Ga3+ atom.