LiCa6Ge crystallizes in the cubic Fm-3m space group. Li(1) is bonded to twelve equivalent Ca(1) atoms to form LiCa12 cuboctahedra that share corners with twelve equivalent Li(1)Ca12 cuboctahedra, edges with twenty-four equivalent Ca(1)Li2Ca8Ge2 cuboctahedra, faces with six equivalent Ge(1)Ca12 cuboctahedra, and faces with twelve equivalent Ca(1)Li2Ca8Ge2 cuboctahedra. Ca(1) is bonded to two equivalent Li(1), eight equivalent Ca(1), and two equivalent Ge(1) atoms to form distorted CaLi2Ca8Ge2 cuboctahedra that share corners with twelve equivalent Ca(1)Li2Ca8Ge2 cuboctahedra, edges with four equivalent Li(1)Ca12 cuboctahedra, edges with four equivalent Ge(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(1)Li2Ca8Ge2 cuboctahedra, faces with two equivalent Li(1)Ca12 cuboctahedra, faces with two equivalent Ge(1)Ca12 cuboctahedra, and faces with fourteen equivalent Ca(1)Li2Ca8Ge2 cuboctahedra. Ge(1) is bonded to twelve equivalent Ca(1) atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent Ge(1)Ca12 cuboctahedra, edges with twenty-four equivalent Ca(1)Li2Ca8Ge2 cuboctahedra, faces with six equivalent Li(1)Ca12 cuboctahedra, and faces with twelve equivalent Ca(1)Li2Ca8Ge2 cuboctahedra.
LiCa6Ge crystallizes in the cubic Fm-3m space group. Li(1) is bonded to twelve equivalent Ca(1) atoms to form LiCa12 cuboctahedra that share corners with twelve equivalent Li(1)Ca12 cuboctahedra, edges with twenty-four equivalent Ca(1)Li2Ca8Ge2 cuboctahedra, faces with six equivalent Ge(1)Ca12 cuboctahedra, and faces with twelve equivalent Ca(1)Li2Ca8Ge2 cuboctahedra. All Li(1)-Ca(1) bond lengths are 3.60 Å. Ca(1) is bonded to two equivalent Li(1), eight equivalent Ca(1), and two equivalent Ge(1) atoms to form distorted CaLi2Ca8Ge2 cuboctahedra that share corners with twelve equivalent Ca(1)Li2Ca8Ge2 cuboctahedra, edges with four equivalent Li(1)Ca12 cuboctahedra, edges with four equivalent Ge(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(1)Li2Ca8Ge2 cuboctahedra, faces with two equivalent Li(1)Ca12 cuboctahedra, faces with two equivalent Ge(1)Ca12 cuboctahedra, and faces with fourteen equivalent Ca(1)Li2Ca8Ge2 cuboctahedra. All Ca(1)-Ca(1) bond lengths are 3.60 Å. Both Ca(1)-Ge(1) bond lengths are 3.60 Å. Ge(1) is bonded to twelve equivalent Ca(1) atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent Ge(1)Ca12 cuboctahedra, edges with twenty-four equivalent Ca(1)Li2Ca8Ge2 cuboctahedra, faces with six equivalent Li(1)Ca12 cuboctahedra, and faces with twelve equivalent Ca(1)Li2Ca8Ge2 cuboctahedra.