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 11-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to one Mg(3), two equivalent Mg(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and two equivalent Zr(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), 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 11-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and one B(1) atom. There is one shorter (2.75 Å) and one longer (2.80 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 2.87 Å. Both Mg(1)-Mg(3) bond lengths are 2.94 Å. Both Mg(1)-Mg(4) bond lengths are 3.31 Å. There is one shorter (3.38 Å) and one longer (3.45 Å) Mg(1)-Zr(1) bond length. The Mg(1)-B(1) bond length is 2.86 Å. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to one Mg(3), two equivalent Mg(1), and two equivalent B(1) atoms. The Mg(2)-Mg(3) bond length is 3.23 Å. Both Mg(2)-B(1) bond lengths are 2.78 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and two equivalent Zr(1) atoms. Both Mg(3)-Mg(4) bond lengths are 2.87 Å. Both Mg(3)-Zr(1) bond lengths are 3.01 Å. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Both Mg(4)-B(1) bond lengths are 2.92 Å. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Both Zr(1)-B(1) bond lengths are 2.84 Å. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Zr(1) atoms.