Materials Data on Li3CeGa8 by Materials Project

Abstract

Li3CeGa8 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Li is bonded to two equivalent Li and twelve Ga atoms to form a mixture of distorted face, edge, and corner-sharing LiLi2Ga12 cuboctahedra. Both Li–Li bond lengths are 3.04 Å. There are eight shorter (3.01 Å) and four longer (3.05 Å) Li–Ga bond lengths. Ce is bonded in a 12-coordinate geometry to two equivalent Ce and twelve equivalent Ga atoms. Both Ce–Ce bond lengths are 3.04 Å. All Ce–Ga bond lengths are 3.14 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six equivalent Li and five Ga atoms. There are three shorter (2.55 Å) and two longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Li, two equivalent Ce, and five Ga atoms. There are two shorter (2.74 Å) and two longer (3.04 Å) Ga–Ga bond lengths.