Mg16Al12O crystallizes in the cubic I-43m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to six equivalent Al(1) and one O(1) atom. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to five equivalent Al(1) atoms. Al(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), five equivalent Mg(2), and three equivalent Al(1) atoms. O(1) is bonded in a tetrahedral geometry to four equivalent Mg(1) atoms.
Mg16Al12O crystallizes in the cubic I-43m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to six equivalent Al(1) and one O(1) atom. All Mg(1)-Al(1) bond lengths are 2.92 Å. The Mg(1)-O(1) bond length is 1.99 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to five equivalent Al(1) atoms. There are a spread of Mg(2)-Al(1) bond distances ranging from 2.92-2.99 Å. Al(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), five equivalent Mg(2), and three equivalent Al(1) atoms. There are two shorter (2.87 Å) and one longer (2.95 Å) Al(1)-Al(1) bond length. O(1) is bonded in a tetrahedral geometry to four equivalent Mg(1) atoms.