Materials Data on Li5GaO2 by Materials Project

Abstract

Li5GaO2 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a distorted bent 120 degrees geometry to one Ga and two equivalent O atoms. The Li–Ga bond length is 2.62 Å. There is one shorter (1.89 Å) and one longer (1.95 Å) Li–O bond length. In the second Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.87 Å. In the third Li site, Li is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Li–O bond lengths are 1.86 Å. In the fourth Li site, Li is bonded in a distorted bent 150 degrees geometry to three equivalent Ga and two equivalent O atoms. There are one shorter (2.76 Å) and two longer (3.19 Å) Li–Ga bond lengths. Both Li–O bond lengths are 2.04 Å. Ga is bonded in a 7-coordinate geometry to five Li and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.36 Å. O is bonded to five Li atoms to form corner-sharing OLi5 trigonal bipyramids.