CaMg6Mo crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form CaMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra, corners with eight equivalent Mo(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, and faces with four equivalent Mo(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1), eight equivalent Mg(2), and two equivalent Mo(1) atoms to form distorted MgCa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, edges with four equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. Mo(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Ca(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Ca(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra.
CaMg6Mo crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form CaMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra, corners with eight equivalent Mo(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, and faces with four equivalent Mo(1)Mg12 cuboctahedra. All Ca(1)-Mg(1) bond lengths are 3.18 Å. All Ca(1)-Mg(2) bond lengths are 3.29 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1), eight equivalent Mg(2), and two equivalent Mo(1) atoms to form distorted MgCa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, edges with four equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra. All Mg(1)-Mg(2) bond lengths are 3.14 Å. Both Mg(1)-Mo(1) bond lengths are 3.18 Å. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. Both Mg(2)-Mo(1) bond lengths are 2.99 Å. Mo(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Ca(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Ca(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra.