Mg6ZrB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) 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 Zr(1) atoms to form a mixture of corner and face-sharing MgMg10Zr2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a single-bond geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms. Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2), four equivalent Mg(1), and two equivalent B(1) atoms. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3) and two equivalent Zr(1) atoms.
Mg6ZrB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. There is one shorter (3.09 Å) and one longer (3.23 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.13 Å) and one longer (3.22 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.00 Å. Both Mg(1)-Mg(4) bond lengths are 3.02 Å. There is one shorter (3.01 Å) and one longer (3.34 Å) Mg(1)-Zr(1) 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 Zr(1) atoms to form a mixture of corner and face-sharing MgMg10Zr2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 2.96 Å. All Mg(2)-Mg(3) bond lengths are 2.97 Å. Both Mg(2)-Zr(1) bond lengths are 3.17 Å. In the third Mg site, Mg(3) is bonded in a single-bond geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and one B(1) atom. There is one shorter (3.10 Å) and one longer (3.25 Å) Mg(3)-Mg(4) bond length. The Mg(3)-B(1) bond length is 2.61 Å. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms. Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2), four equivalent Mg(1), and two equivalent B(1) atoms. Both Zr(1)-B(1) bond lengths are 2.57 Å. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3) and two equivalent Zr(1) atoms.