Materials Data on LiCoAs by Materials Project

Abstract

LiCoAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent As3- atoms to form distorted LiAs5 square pyramids that share corners with four equivalent LiAs5 square pyramids, corners with twelve equivalent CoAs4 tetrahedra, edges with eight equivalent LiAs5 square pyramids, and edges with four equivalent CoAs4 tetrahedra. There are one shorter (2.70 Å) and four longer (2.73 Å) Li–As bond lengths. Co2+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with twelve equivalent LiAs5 square pyramids, corners with four equivalent CoAs4 tetrahedra, edges with four equivalent LiAs5 square pyramids, and edges with four equivalent CoAs4 tetrahedra. All Co–As bond lengths are 2.35 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Co2+ atoms.