Mg6ZrNi 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(3), two equivalent Zr(1), and one Ni(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(3), two equivalent Zr(1), and two equivalent Ni(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form distorted MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Zr(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Ni2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3) and two equivalent Ni(1) atoms. Zr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form distorted ZrMg10Ni2 cuboctahedra that share corners with six equivalent Zr(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Ni2 cuboctahedra. Ni(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.
Mg6ZrNi 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(3), two equivalent Zr(1), and one Ni(1) atom. Both Mg(1)-Mg(3) bond lengths are 3.04 Å. There is one shorter (3.17 Å) and one longer (3.23 Å) Mg(1)-Zr(1) bond length. The Mg(1)-Ni(1) bond length is 2.89 Å. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(3), two equivalent Zr(1), and two equivalent Ni(1) atoms. There is one shorter (3.18 Å) and one longer (3.23 Å) Mg(2)-Mg(3) bond length. Both Mg(2)-Zr(1) bond lengths are 3.08 Å. Both Mg(2)-Ni(1) bond lengths are 2.95 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form distorted MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Zr(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Ni2 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 2.96 Å. Both Mg(3)-Zr(1) bond lengths are 2.99 Å. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3) and two equivalent Ni(1) atoms. Both Mg(4)-Ni(1) bond lengths are 3.00 Å. Zr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form distorted ZrMg10Ni2 cuboctahedra that share corners with six equivalent Zr(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Ni2 cuboctahedra. Both Zr(1)-Ni(1) bond lengths are 2.96 Å. Ni(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.