Mg16Al12N crystallizes in the monoclinic Cm space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to one Mg(3), two equivalent Mg(10), two equivalent Mg(5), two equivalent Mg(7), one Al(1), two equivalent Al(4), and two equivalent Al(5) atoms. In the second Mg site, Mg(2) is bonded in a 15-coordinate geometry to one Mg(3), one Mg(4), two equivalent Mg(8), one Al(2), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(6), and two equivalent Al(7) atoms. In the third Mg site, Mg(3) is bonded in a single-bond geometry to one Mg(1), one Mg(2), two equivalent Al(3), two equivalent Al(4), two equivalent Al(6), and one N(1) atom. In the fourth Mg site, Mg(4) is bonded in a 13-coordinate geometry to one Mg(2), two equivalent Mg(7), two equivalent Mg(9), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), and two equivalent Al(7) atoms. In the fifth Mg site, Mg(5) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(10), one Mg(7), one Mg(9), one Al(1), one Al(4), one Al(6), and one Al(7) atom. In the sixth Mg site, Mg(6) is bonded in a single-bond geometry to one Mg(10), one Mg(7), two equivalent Mg(9), one Al(3), one Al(5), one Al(6), one Al(7), and one N(1) atom. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(4), one Mg(5), one Mg(6), one Mg(9), two equivalent Mg(10), one Al(1), one Al(3), one Al(5), one Al(6), and one Al(7) atom. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(2), one Mg(9), one Al(1), one Al(2), one Al(3), one Al(5), one Al(6), and two equivalent Al(7) atoms. In the ninth Mg site, Mg(9) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(4), one Mg(5), one Mg(7), one Mg(8), two equivalent Mg(6), one Al(3), one Al(4), one Al(5), and two equivalent Al(7) atoms. In the tenth Mg site, Mg(10) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(5), one Mg(6), one Mg(8), one Mg(9), two equivalent Mg(7), one Al(3), one Al(4), one Al(5), and two equivalent Al(6) atoms. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), two equivalent Mg(8), one Al(2), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a single-bond geometry to one Mg(2), two equivalent Mg(8), one Al(1), two equivalent Al(5), and one N(1) atom. In the third Al site, Al(3) is bonded in a 11-coordinate geometry to one Mg(10), one Mg(2), one Mg(3), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(1), one Al(3), and one Al(6) atom. In the fourth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(10), one Mg(2), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(2), one Al(5), and one Al(7) atom. In the fifth Al site, Al(6) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(3), one Mg(5), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(10), one Al(3), one Al(4), and one Al(7) atom. In the sixth Al site, Al(7) is bonded in a 12-coordinate geometry to one Mg(2), one Mg(4), one Mg(5), one Mg(6), one Mg(7), two equivalent Mg(8), two equivalent Mg(9), one Al(4), one Al(5), and one Al(6) atom. In the seventh Al site, Al(4) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(10), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(9), one Al(4), one Al(6), and one Al(7) atom. N(1) is bonded in a rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(6), and one Al(2) atom.
Mg16Al12N crystallizes in the monoclinic Cm space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to one Mg(3), two equivalent Mg(10), two equivalent Mg(5), two equivalent Mg(7), one Al(1), two equivalent Al(4), and two equivalent Al(5) atoms. The Mg(1)-Mg(3) bond length is 3.20 Å. Both Mg(1)-Mg(10) bond lengths are 3.10 Å. Both Mg(1)-Mg(5) bond lengths are 3.06 Å. Both Mg(1)-Mg(7) bond lengths are 3.17 Å. The Mg(1)-Al(1) bond length is 2.91 Å. Both Mg(1)-Al(4) bond lengths are 3.20 Å. Both Mg(1)-Al(5) bond lengths are 2.95 Å. In the second Mg site, Mg(2) is bonded in a 15-coordinate geometry to one Mg(3), one Mg(4), two equivalent Mg(8), one Al(2), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(6), and two equivalent Al(7) atoms. The Mg(2)-Mg(3) bond length is 3.06 Å. The Mg(2)-Mg(4) bond length is 3.31 Å. Both Mg(2)-Mg(8) bond lengths are 3.20 Å. The Mg(2)-Al(2) bond length is 3.07 Å. Both Mg(2)-Al(3) bond lengths are 3.28 Å. Both Mg(2)-Al(4) bond lengths are 3.20 Å. Both Mg(2)-Al(5) bond lengths are 3.03 Å. Both Mg(2)-Al(6) bond lengths are 3.16 Å. Both Mg(2)-Al(7) bond lengths are 3.24 Å. In the third Mg site, Mg(3) is bonded in a single-bond geometry to one Mg(1), one Mg(2), two equivalent Al(3), two equivalent Al(4), two equivalent Al(6), and one N(1) atom. Both Mg(3)-Al(3) bond lengths are 3.15 Å. Both Mg(3)-Al(4) bond lengths are 3.04 Å. Both Mg(3)-Al(6) bond lengths are 2.99 Å. The Mg(3)-N(1) bond length is 2.06 Å. In the fourth Mg site, Mg(4) is bonded in a 13-coordinate geometry to one Mg(2), two equivalent Mg(7), two equivalent Mg(9), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), and two equivalent Al(7) atoms. Both Mg(4)-Mg(7) bond lengths are 3.09 Å. Both Mg(4)-Mg(9) bond lengths are 3.30 Å. Both Mg(4)-Al(3) bond lengths are 3.28 Å. Both Mg(4)-Al(4) bond lengths are 3.00 Å. Both Mg(4)-Al(5) bond lengths are 3.36 Å. Both Mg(4)-Al(7) bond lengths are 3.28 Å. In the fifth Mg site, Mg(5) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(10), one Mg(7), one Mg(9), one Al(1), one Al(4), one Al(6), and one Al(7) atom. The Mg(5)-Mg(10) bond length is 3.18 Å. The Mg(5)-Mg(7) bond length is 3.20 Å. The Mg(5)-Mg(9) bond length is 3.18 Å. The Mg(5)-Al(1) bond length is 3.01 Å. The Mg(5)-Al(4) bond length is 2.89 Å. The Mg(5)-Al(6) bond length is 2.98 Å. The Mg(5)-Al(7) bond length is 2.92 Å. In the sixth Mg site, Mg(6) is bonded in a single-bond geometry to one Mg(10), one Mg(7), two equivalent Mg(9), one Al(3), one Al(5), one Al(6), one Al(7), and one N(1) atom. The Mg(6)-Mg(10) bond length is 3.26 Å. The Mg(6)-Mg(7) bond length is 3.21 Å. There is one shorter (3.15 Å) and one longer (3.39 Å) Mg(6)-Mg(9) bond length. The Mg(6)-Al(3) bond length is 3.24 Å. The Mg(6)-Al(5) bond length is 3.27 Å. The Mg(6)-Al(6) bond length is 3.19 Å. The Mg(6)-Al(7) bond length is 2.90 Å. The Mg(6)-N(1) bond length is 2.08 Å. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(4), one Mg(5), one Mg(6), one Mg(9), two equivalent Mg(10), one Al(1), one Al(3), one Al(5), one Al(6), and one Al(7) atom. The Mg(7)-Mg(9) bond length is 3.19 Å. There is one shorter (3.15 Å) and one longer (3.19 Å) Mg(7)-Mg(10) bond length. The Mg(7)-Al(1) bond length is 3.02 Å. The Mg(7)-Al(3) bond length is 2.96 Å. The Mg(7)-Al(5) bond length is 3.01 Å. The Mg(7)-Al(6) bond length is 2.86 Å. The Mg(7)-Al(7) bond length is 3.13 Å. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(2), one Mg(9), one Al(1), one Al(2), one Al(3), one Al(5), one Al(6), and two equivalent Al(7) atoms. The Mg(8)-Mg(10) bond length is 3.05 Å. The Mg(8)-Mg(9) bond length is 3.00 Å. The Mg(8)-Al(1) bond length is 3.07 Å. The Mg(8)-Al(2) bond length is 2.97 Å. The Mg(8)-Al(3) bond length is 3.02 Å. The Mg(8)-Al(5) bond length is 3.09 Å. The Mg(8)-Al(6) bond length is 3.14 Å. There is one shorter (3.29 Å) and one longer (3.36 Å) Mg(8)-Al(7) bond length. In the ninth Mg site, Mg(9) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(4), one Mg(5), one Mg(7), one Mg(8), two equivalent Mg(6), one Al(3), one Al(4), one Al(5), and two equivalent Al(7) atoms. The Mg(9)-Mg(10) bond length is 3.08 Å. The Mg(9)-Al(3) bond length is 2.91 Å. The Mg(9)-Al(4) bond length is 2.99 Å. The Mg(9)-Al(5) bond length is 3.09 Å. There is one shorter (2.96 Å) and one longer (3.20 Å) Mg(9)-Al(7) bond length. In the tenth Mg site, Mg(10) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(5), one Mg(6), one Mg(8), one Mg(9), two equivalent Mg(7), one Al(3), one Al(4), one Al(5), and two equivalent Al(6) atoms. The Mg(10)-Al(3) bond length is 3.06 Å. The Mg(10)-Al(4) bond length is 2.92 Å. The Mg(10)-Al(5) bond length is 2.94 Å. There is one shorter (3.10 Å) and one longer (3.16 Å) Mg(10)-Al(6) bond length. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), two equivalent Mg(8), one Al(2), and two equivalent Al(3) atoms. The Al(1)-Al(2) bond length is 2.65 Å. Both Al(1)-Al(3) bond lengths are 2.78 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to one Mg(2), two equivalent Mg(8), one Al(1), two equivalent Al(5), and one N(1) atom. Both Al(2)-Al(5) bond lengths are 2.74 Å. The Al(2)-N(1) bond length is 1.84 Å. In the third Al site, Al(3) is bonded in a 11-coordinate geometry to one Mg(10), one Mg(2), one Mg(3), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(1), one Al(3), and one Al(6) atom. The Al(3)-Al(3) bond length is 2.70 Å. The Al(3)-Al(6) bond length is 2.72 Å. In the fourth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(10), one Mg(2), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(2), one Al(5), and one Al(7) atom. The Al(5)-Al(5) bond length is 2.80 Å. The Al(5)-Al(7) bond length is 2.65 Å. In the fifth Al site, Al(6) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(3), one Mg(5), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(10), one Al(3), one Al(4), and one Al(7) atom. The Al(6)-Al(4) bond length is 2.78 Å. The Al(6)-Al(7) bond length is 2.75 Å. In the sixth Al site, Al(7) is bonded in a 12-coordinate geometry to one Mg(2), one Mg(4), one Mg(5), one Mg(6), one Mg(7), two equivalent Mg(8), two equivalent Mg(9), one Al(4), one Al(5), and one Al(6) atom. The Al(7)-Al(4) bond length is 2.76 Å. In the seventh Al site, Al(4) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(10), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(9), one Al(4), one Al(6), and one Al(7) atom. The Al(4)-Al(4) bond length is 2.72 Å. N(1) is bonded in a rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(6), and one Al(2) atom.