CaLi2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), four equivalent Li(1), and six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing LiLi6Ca6 cuboctahedra. In the second Li site, Li(2) is bonded to six equivalent Li(1) and six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing LiLi6Ca6 cuboctahedra. Ca(1) is bonded in a 16-coordinate geometry to three equivalent Li(2), nine equivalent Li(1), and four equivalent Ca(1) atoms.
CaLi2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), four equivalent Li(1), and six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing LiLi6Ca6 cuboctahedra. Both Li(1)-Li(2) bond lengths are 3.12 Å. There are two shorter (3.08 Å) and two longer (3.12 Å) Li(1)-Li(1) bond lengths. All Li(1)-Ca(1) bond lengths are 3.64 Å. In the second Li site, Li(2) is bonded to six equivalent Li(1) and six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing LiLi6Ca6 cuboctahedra. All Li(2)-Ca(1) bond lengths are 3.63 Å. Ca(1) is bonded in a 16-coordinate geometry to three equivalent Li(2), nine equivalent Li(1), and four equivalent Ca(1) atoms. There are three shorter (3.79 Å) and one longer (3.83 Å) Ca(1)-Ca(1) bond length.