Materials Data on Li2CeAs2 by Materials Project

Abstract

Li2CeAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with six equivalent CeAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent CeAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are three shorter (2.66 Å) and one longer (2.68 Å) Li–As bond lengths. Ce4+ is bonded to six equivalent As3- atoms to form CeAs6 octahedra that share corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent CeAs6 octahedra, and edges with six equivalent LiAs4 tetrahedra. All Ce–As bond lengths are 2.94 Å. As3- is bonded to four equivalent Li1+ and three equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing AsLi4Ce3 pentagonal bipyramids.