Materials Data on Li2SnIr by Materials Project

Abstract

Li2IrSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ir and six equivalent Sn atoms to form distorted LiSn6Ir4 tetrahedra that share corners with six equivalent LiSn6Ir4 tetrahedra, edges with twelve equivalent LiSn4Ir6 tetrahedra, and faces with sixteen LiSn6Ir4 tetrahedra. All Li–Ir bond lengths are 2.72 Å. All Li–Sn bond lengths are 3.14 Å. In the second Li site, Li is bonded to six equivalent Ir and four equivalent Sn atoms to form distorted LiSn4Ir6 tetrahedra that share corners with six equivalent LiSn4Ir6 tetrahedra, edges with twelve equivalent LiSn6Ir4 tetrahedra, and faces with sixteen LiSn6Ir4 tetrahedra. All Li–Ir bond lengths are 3.14 Å. All Li–Sn bond lengths are 2.72 Å. Ir is bonded in a 8-coordinate geometry to ten Li and four equivalent Sn atoms. All Ir–Sn bond lengths are 2.72 Å. Sn is bonded in a 8-coordinate geometry to ten Li and four equivalent Ir atoms.