Mg6MoB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(4) and one Mo(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(4) and two equivalent Mo(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(4), two equivalent Mo(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent B(1) atoms. Mo(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms.
Mg6MoB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(4) and one Mo(1) atom. Both Mg(1)-Mg(4) bond lengths are 2.96 Å. The Mg(1)-Mo(1) bond length is 2.83 Å. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(4) and two equivalent Mo(1) atoms. Both Mg(2)-Mg(4) bond lengths are 2.86 Å. Both Mg(2)-Mo(1) bond lengths are 3.00 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(4), two equivalent Mo(1), and one B(1) atom. There is one shorter (3.08 Å) and one longer (3.33 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-Mo(1) bond lengths are 2.98 Å. The Mg(3)-B(1) bond length is 2.39 Å. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent B(1) atoms. Both Mg(4)-B(1) bond lengths are 3.06 Å. Mo(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent B(1) atoms. Both Mo(1)-B(1) bond lengths are 2.34 Å. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms.