Mg6VCu crystallizes in the orthorhombic Amm2 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) 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 Cu(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(1,1,1); four Mg(3,3); and two equivalent Cu(1) atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent Cu(1)Mg10V2 cuboctahedra; corners with six equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with two equivalent Cu(1)Mg10V2 cuboctahedra; edges with four equivalent Mg(4)Mg10V2 cuboctahedra; edges with eight Mg(3,3,3)Mg8V2Cu2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra; and faces with six equivalent V(1)Mg10Cu2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Cu(1) atoms to form distorted MgMg8V2Cu2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra; corners with four equivalent V(1)Mg10Cu2 cuboctahedra; corners with ten Mg(3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent Mg(4)Mg10V2 cuboctahedra; edges with two equivalent Mg(3)Mg8V2Cu2 cuboctahedra; edges with two equivalent V(1)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent Cu(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; and faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Cu(1) atoms to form distorted MgMg8V2Cu2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra; corners with four equivalent V(1)Mg10Cu2 cuboctahedra; corners with ten Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent Mg(4)Mg10V2 cuboctahedra; edges with two equivalent Mg(3)Mg8V2Cu2 cuboctahedra; edges with two equivalent V(1)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent Cu(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; and faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra. In the fifth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3,3); and two equivalent V(1) atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent V(1)Mg10Cu2 cuboctahedra; corners with six equivalent Mg(4)Mg10V2 cuboctahedra; corners with eight Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent V(1)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four Mg(3,3,3)Mg8V2Cu2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with four Mg(3,3,3)Mg8V2Cu2 cuboctahedra; and faces with six equivalent Cu(1)Mg10V2 cuboctahedra. In the sixth Mg site, Mg(1) 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 Cu(1) atoms. In the seventh Mg site, Mg(1) 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 Cu(1) atoms. In the eighth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Cu(1) atoms to form distorted MgMg8V2Cu2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra; corners with four equivalent V(1)Mg10Cu2 cuboctahedra; corners with ten Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent Mg(4)Mg10V2 cuboctahedra; edges with two equivalent Mg(3)Mg8V2Cu2 cuboctahedra; edges with two equivalent V(1)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent Cu(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; and faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra. V(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3,3); and two equivalent Cu(1) atoms to form VMg10Cu2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra; corners with six equivalent V(1)Mg10Cu2 cuboctahedra; corners with eight Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent Mg(4)Mg10V2 cuboctahedra; edges with four Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with four equivalent Cu(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; faces with four Mg(3,3,3)Mg8V2Cu2 cuboctahedra; and faces with six equivalent Mg(2)Mg10Cu2 cuboctahedra. Cu(1) is bonded to two equivalent Mg(2); four Mg(1,1,1); four Mg(3,3); and two equivalent V(1) atoms to form CuMg10V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Cu2 cuboctahedra; corners with six equivalent Cu(1)Mg10V2 cuboctahedra; edges with two equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent V(1)Mg10Cu2 cuboctahedra; edges with eight Mg(3,3,3)Mg8V2Cu2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra; and faces with six equivalent Mg(4)Mg10V2 cuboctahedra.
Mg6VCu crystallizes in the orthorhombic Amm2 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) 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 Cu(1) atoms. There is one shorter (2.97 Å) and one longer (3.19 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.03 Å) and one longer (3.07 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.09 Å. Both Mg(1)-Mg(4) bond lengths are 3.02 Å. Both Mg(1)-V(1) bond lengths are 2.97 Å. There is one shorter (2.84 Å) and one longer (3.26 Å) Mg(1)-Cu(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(1,1,1); four Mg(3,3); and two equivalent Cu(1) atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent Cu(1)Mg10V2 cuboctahedra; corners with six equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with two equivalent Cu(1)Mg10V2 cuboctahedra; edges with four equivalent Mg(4)Mg10V2 cuboctahedra; edges with eight Mg(3,3,3)Mg8V2Cu2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra; and faces with six equivalent V(1)Mg10Cu2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.05 Å. Both Mg(2)-Mg(1,1) bond lengths are 3.03 Å. All Mg(2)-Mg(3,3) bond lengths are 3.04 Å. Both Mg(2)-Cu(1) bond lengths are 3.09 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Cu(1) atoms to form distorted MgMg8V2Cu2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra; corners with four equivalent V(1)Mg10Cu2 cuboctahedra; corners with ten Mg(3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent Mg(4)Mg10V2 cuboctahedra; edges with two equivalent Mg(3)Mg8V2Cu2 cuboctahedra; edges with two equivalent V(1)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent Cu(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; and faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra. There is one shorter (2.95 Å) and one longer (3.21 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.03 Å) and one longer (3.07 Å) Mg(3)-Mg(4) bond length. There is one shorter (2.98 Å) and one longer (3.12 Å) Mg(3)-V(1) bond length. Both Mg(3)-Cu(1) bond lengths are 3.02 Å. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Cu(1) atoms to form distorted MgMg8V2Cu2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra; corners with four equivalent V(1)Mg10Cu2 cuboctahedra; corners with ten Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent Mg(4)Mg10V2 cuboctahedra; edges with two equivalent Mg(3)Mg8V2Cu2 cuboctahedra; edges with two equivalent V(1)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent Cu(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; and faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra. Both Mg(3)-Mg(1) bond lengths are 3.09 Å. There is one shorter (3.03 Å) and one longer (3.07 Å) Mg(3)-Mg(4) bond length. There is one shorter (2.98 Å) and one longer (3.12 Å) Mg(3)-V(1) bond length. Both Mg(3)-Cu(1) bond lengths are 3.02 Å. In the fifth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3,3); and two equivalent V(1) atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent V(1)Mg10Cu2 cuboctahedra; corners with six equivalent Mg(4)Mg10V2 cuboctahedra; corners with eight Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent V(1)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four Mg(3,3,3)Mg8V2Cu2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with four Mg(3,3,3)Mg8V2Cu2 cuboctahedra; and faces with six equivalent Cu(1)Mg10V2 cuboctahedra. All Mg(4)-Mg(1,1) bond lengths are 3.02 Å. The Mg(4)-Mg(3) bond length is 3.03 Å. Both Mg(4)-V(1) bond lengths are 3.08 Å. In the sixth Mg site, Mg(1) 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 Cu(1) atoms. There is one shorter (2.97 Å) and one longer (3.19 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(3) bond lengths are 3.09 Å. Both Mg(1)-V(1) bond lengths are 2.97 Å. There is one shorter (2.84 Å) and one longer (3.26 Å) Mg(1)-Cu(1) bond length. In the seventh Mg site, Mg(1) 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 Cu(1) atoms. Both Mg(1)-Mg(3) bond lengths are 3.09 Å. Both Mg(1)-V(1) bond lengths are 2.97 Å. There is one shorter (2.84 Å) and one longer (3.26 Å) Mg(1)-Cu(1) bond length. In the eighth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Cu(1) atoms to form distorted MgMg8V2Cu2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra; corners with four equivalent V(1)Mg10Cu2 cuboctahedra; corners with ten Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent Mg(4)Mg10V2 cuboctahedra; edges with two equivalent Mg(3)Mg8V2Cu2 cuboctahedra; edges with two equivalent V(1)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent Cu(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; and faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra. Both Mg(3)-Mg(2) bond lengths are 3.04 Å. There is one shorter (2.95 Å) and one longer (3.21 Å) Mg(3)-Mg(3) bond length. There is one shorter (2.98 Å) and one longer (3.12 Å) Mg(3)-V(1) bond length. Both Mg(3)-Cu(1) bond lengths are 3.02 Å. V(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3,3); and two equivalent Cu(1) atoms to form VMg10Cu2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra; corners with six equivalent V(1)Mg10Cu2 cuboctahedra; corners with eight Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with two equivalent Mg(4)Mg10V2 cuboctahedra; edges with four Mg(3,3,3)Mg8V2Cu2 cuboctahedra; edges with four equivalent Cu(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg10V2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; faces with four Mg(3,3,3)Mg8V2Cu2 cuboctahedra; and faces with six equivalent Mg(2)Mg10Cu2 cuboctahedra. Both V(1)-Cu(1) bond lengths are 2.94 Å. Cu(1) is bonded to two equivalent Mg(2); four Mg(1,1,1); four Mg(3,3); and two equivalent V(1) atoms to form CuMg10V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Cu2 cuboctahedra; corners with six equivalent Cu(1)Mg10V2 cuboctahedra; edges with two equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent V(1)Mg10Cu2 cuboctahedra; edges with eight Mg(3,3,3)Mg8V2Cu2 cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent V(1)Mg10Cu2 cuboctahedra; faces with two equivalent Cu(1)Mg10V2 cuboctahedra; faces with four Mg(3,3)Mg8V2Cu2 cuboctahedra; and faces with six equivalent Mg(4)Mg10V2 cuboctahedra.