Mg6YB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form a mixture of distorted face and corner-sharing MgY2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Mg(2) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2) atoms. Y(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2) and two equivalent B(1) atoms. B(1) is bonded in a bent 120 degrees geometry to two equivalent Y(1) atoms.
Mg6YB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2) atoms. There is one shorter (3.16 Å) and one longer (3.39 Å) Mg(1)-Mg(2) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form a mixture of distorted face and corner-sharing MgY2Mg10 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.01 Å. All Mg(2)-Mg(3) bond lengths are 3.01 Å. Both Mg(2)-Y(1) bond lengths are 3.18 Å. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Mg(2) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2) atoms. Y(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2) and two equivalent B(1) atoms. Both Y(1)-B(1) bond lengths are 2.72 Å. B(1) is bonded in a bent 120 degrees geometry to two equivalent Y(1) atoms.