LiCaMg6 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form LiCa2Mg10 cuboctahedra that share corners with four equivalent Ca(1)Li2Mg10 cuboctahedra, corners with six equivalent Li(1)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Ca(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with six equivalent Mg(3)Ca2Mg10 cuboctahedra. Ca(1) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form CaLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Ca2Mg10 cuboctahedra, corners with six equivalent Ca(1)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Li(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with six equivalent Mg(4)Li2Mg10 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form MgLi2Ca2Mg8 cuboctahedra that share corners with four equivalent Li(1)Ca2Mg10 cuboctahedra, corners with four equivalent Ca(1)Li2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Li(1)Ca2Mg10 cuboctahedra, edges with two equivalent Ca(1)Li2Mg10 cuboctahedra, edges with two equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, and faces with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form distorted MgLi2Ca2Mg8 cuboctahedra that share corners with four equivalent Mg(3)Ca2Mg10 cuboctahedra, corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with ten equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg10 cuboctahedra, edges with two equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Li(1)Ca2Mg10 cuboctahedra, edges with four equivalent Ca(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Ca(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with six equivalent Li(1)Ca2Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent Mg(3)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(4)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg10 cuboctahedra, edges with four equivalent Li(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with six equivalent Ca(1)Li2Mg10 cuboctahedra.
LiCaMg6 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form LiCa2Mg10 cuboctahedra that share corners with four equivalent Ca(1)Li2Mg10 cuboctahedra, corners with six equivalent Li(1)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Ca(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with six equivalent Mg(3)Ca2Mg10 cuboctahedra. Both Li(1)-Ca(1) bond lengths are 3.26 Å. Both Li(1)-Mg(4) bond lengths are 3.26 Å. There are two shorter (3.27 Å) and two longer (3.35 Å) Li(1)-Mg(1) bond lengths. All Li(1)-Mg(2) bond lengths are 3.23 Å. Ca(1) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form CaLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Ca2Mg10 cuboctahedra, corners with six equivalent Ca(1)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Li(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with six equivalent Mg(4)Li2Mg10 cuboctahedra. Both Ca(1)-Mg(3) bond lengths are 3.28 Å. All Ca(1)-Mg(1) bond lengths are 3.31 Å. All Ca(1)-Mg(2) bond lengths are 3.28 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form MgLi2Ca2Mg8 cuboctahedra that share corners with four equivalent Li(1)Ca2Mg10 cuboctahedra, corners with four equivalent Ca(1)Li2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Li(1)Ca2Mg10 cuboctahedra, edges with two equivalent Ca(1)Li2Mg10 cuboctahedra, edges with two equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, and faces with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra. There is one shorter (3.21 Å) and one longer (3.30 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.24 Å. Both Mg(1)-Mg(3) bond lengths are 3.23 Å. Both Mg(1)-Mg(4) bond lengths are 3.27 Å. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form distorted MgLi2Ca2Mg8 cuboctahedra that share corners with four equivalent Mg(3)Ca2Mg10 cuboctahedra, corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with ten equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg10 cuboctahedra, edges with two equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Li(1)Ca2Mg10 cuboctahedra, edges with four equivalent Ca(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra. There is one shorter (3.16 Å) and one longer (3.35 Å) Mg(2)-Mg(2) bond length. There is one shorter (3.24 Å) and one longer (3.38 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.29 Å) and one longer (3.33 Å) Mg(2)-Mg(4) bond length. In the third Mg site, Mg(3) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Ca(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Ca(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with six equivalent Li(1)Ca2Mg10 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.26 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent Mg(3)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(4)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg10 cuboctahedra, edges with four equivalent Li(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with two equivalent Li(1)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Ca2Mg8 cuboctahedra, faces with four equivalent Mg(2)Li2Ca2Mg8 cuboctahedra, and faces with six equivalent Ca(1)Li2Mg10 cuboctahedra.