Mg6VB 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 V(1), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent B(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 V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with six equivalent Mg(3)Mg10V2 cuboctahedra, edges with four equivalent V(1)Mg10B2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, and faces with two equivalent V(1)Mg10B2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. V(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms to form VMg10B2 cuboctahedra that share corners with six equivalent V(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, and faces with two equivalent V(1)Mg10B2 cuboctahedra. 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 V(1) atoms.
Mg6VB 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 V(1), and one B(1) atom. There is one shorter (2.86 Å) and one longer (2.90 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 2.92 Å. Both Mg(1)-Mg(3) bond lengths are 2.98 Å. Both Mg(1)-Mg(4) bond lengths are 3.05 Å. There is one shorter (3.07 Å) and one longer (3.09 Å) Mg(1)-V(1) bond length. The Mg(1)-B(1) bond length is 2.88 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent B(1) atoms. Both Mg(2)-Mg(2) bond lengths are 2.88 Å. There is one shorter (3.02 Å) and one longer (3.14 Å) Mg(2)-Mg(3) bond length. There is one shorter (2.88 Å) and one longer (3.28 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-V(1) bond lengths are 2.96 Å. Both Mg(2)-B(1) bond lengths are 2.89 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 V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with six equivalent Mg(3)Mg10V2 cuboctahedra, edges with four equivalent V(1)Mg10B2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, and faces with two equivalent V(1)Mg10B2 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 2.89 Å. Both Mg(3)-V(1) bond lengths are 2.89 Å. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. Both Mg(4)-B(1) bond lengths are 2.92 Å. V(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms to form VMg10B2 cuboctahedra that share corners with six equivalent V(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, and faces with two equivalent V(1)Mg10B2 cuboctahedra. Both V(1)-B(1) bond lengths are 2.89 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 V(1) atoms.