MgV4(CuO4)3 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MgO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-39°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-39°. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one V(2), one V(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one V(2), one V(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), one V(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(4), and one Cu(1) atom.
MgV4(CuO4)3 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MgO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. Both Mg(1)-O(1) bond lengths are 2.57 Å. Both Mg(1)-O(2) bond lengths are 2.57 Å. Both Mg(1)-O(3) bond lengths are 2.54 Å. Both Mg(1)-O(4) bond lengths are 2.57 Å. Both Mg(1)-O(5) bond lengths are 2.57 Å. Both Mg(1)-O(6) bond lengths are 2.56 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-39°. Both V(1)-O(2) bond lengths are 1.94 Å. Both V(1)-O(5) bond lengths are 1.94 Å. Both V(1)-O(6) bond lengths are 1.98 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. Both V(2)-O(1) bond lengths are 1.95 Å. Both V(2)-O(3) bond lengths are 1.92 Å. Both V(2)-O(5) bond lengths are 1.98 Å. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-39°. Both V(3)-O(2) bond lengths are 1.94 Å. Both V(3)-O(3) bond lengths are 1.98 Å. Both V(3)-O(4) bond lengths are 1.94 Å. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. Both V(4)-O(1) bond lengths are 1.95 Å. Both V(4)-O(4) bond lengths are 1.98 Å. Both V(4)-O(6) bond lengths are 1.92 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. Both Cu(1)-O(3) bond lengths are 1.97 Å. Both Cu(1)-O(6) bond lengths are 1.96 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(2)-O(1) bond lengths are 1.96 Å. Both Cu(2)-O(2) bond lengths are 1.98 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Cu(3)-O(4) bond lengths are 1.96 Å. Both Cu(3)-O(5) bond lengths are 1.95 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one V(2), one V(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one V(2), one V(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), one V(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(4), and one Cu(1) atom.