RbMg6Zr crystallizes in the orthorhombic Amm2 space group. Rb(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form RbMg12 cuboctahedra that share corners with six equivalent Rb(1)Mg12 cuboctahedra, faces with two equivalent Rb(1)Mg12 cuboctahedra, and faces with six equivalent Zr(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Rb(1), one Mg(1), one 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 in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Rb(1), one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zr(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(3), four equivalent Mg(1), and two equivalent Zr(1) atoms. Zr(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent Rb(1)Mg12 cuboctahedra.
RbMg6Zr crystallizes in the orthorhombic Amm2 space group. Rb(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form RbMg12 cuboctahedra that share corners with six equivalent Rb(1)Mg12 cuboctahedra, faces with two equivalent Rb(1)Mg12 cuboctahedra, and faces with six equivalent Zr(1)Mg12 cuboctahedra. Both Rb(1)-Mg(2) bond lengths are 3.40 Å. Both Rb(1)-Mg(4) bond lengths are 3.42 Å. All Rb(1)-Mg(1) bond lengths are 3.35 Å. All Rb(1)-Mg(3) bond lengths are 3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Rb(1), one Mg(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. The Mg(1)-Mg(1) bond length is 3.17 Å. The Mg(1)-Mg(2) bond length is 3.12 Å. Both Mg(1)-Mg(3) bond lengths are 3.30 Å. Both Mg(1)-Mg(4) bond lengths are 3.26 Å. There is one shorter (3.36 Å) and one longer (3.40 Å) Mg(1)-Zr(1) bond length. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms. All Mg(2)-Mg(3) bond lengths are 3.26 Å. Both Mg(2)-Zr(1) bond lengths are 3.43 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Rb(1), one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zr(1) atoms. The Mg(3)-Mg(3) bond length is 3.22 Å. The Mg(3)-Mg(4) bond length is 3.17 Å. Both Mg(3)-Zr(1) bond lengths are 3.20 Å. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(3), four equivalent Mg(1), and two equivalent Zr(1) atoms. Both Mg(4)-Zr(1) bond lengths are 3.22 Å. Zr(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent Rb(1)Mg12 cuboctahedra.