Materials Data on LiCa6Ge by Materials Project

Abstract

LiCa6Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ca atoms to form LiCa12 cuboctahedra that share corners with twelve equivalent LiCa12 cuboctahedra, edges with twenty-four equivalent CaLi2Ca8Ge2 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with twelve equivalent CaLi2Ca8Ge2 cuboctahedra. All Li–Ca bond lengths are 3.60 Å. Ca is bonded to two equivalent Li, eight equivalent Ca, and two equivalent Ge atoms to form distorted CaLi2Ca8Ge2 cuboctahedra that share corners with twelve equivalent CaLi2Ca8Ge2 cuboctahedra, edges with four equivalent LiCa12 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with sixteen equivalent CaLi2Ca8Ge2 cuboctahedra, faces with two equivalent LiCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with fourteen equivalent CaLi2Ca8Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.60 Å. Both Ca–Ge bond lengths are 3.60 Å. Ge is bonded to twelve equivalent Ca atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, edges with twenty-four equivalent CaLi2Ca8Ge2 cuboctahedra, faces with six equivalent LiCa12 cuboctahedra, and faces with twelve equivalent CaLi2Ca8Ge2 cuboctahedra.