Materials Data on LiAgSe by Materials Project

Abstract

LiAgSe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent Se2- atoms. All Li–Ag bond lengths are 2.63 Å. All Li–Se bond lengths are 2.63 Å. Ag1+ is bonded to four equivalent Li1+ and six equivalent Se2- atoms to form distorted AgLi4Se6 tetrahedra that share corners with four equivalent SeLi4Ag6 tetrahedra, corners with six equivalent AgLi4Se6 tetrahedra, edges with six equivalent SeLi4Ag6 tetrahedra, and faces with twelve equivalent AgLi4Se6 tetrahedra. All Ag–Se bond lengths are 3.04 Å. Se2- is bonded to four equivalent Li1+ and six equivalent Ag1+ atoms to form distorted SeLi4Ag6 tetrahedra that share corners with four equivalent AgLi4Se6 tetrahedra, corners with six equivalent SeLi4Ag6 tetrahedra, edges with six equivalent AgLi4Se6 tetrahedra, and faces with twelve equivalent SeLi4Ag6 tetrahedra.