MgZr4(CuS4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. Zr(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Zr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Zr(1) and one Cu(2) atom.
MgZr4(CuS4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. All Mg(1)-S(1) bond lengths are 2.30 Å. Zr(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. All Zr(1)-S(1) bond lengths are 2.93 Å. All Zr(1)-S(2) bond lengths are 2.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.40 Å. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. All Cu(2)-S(2) bond lengths are 2.31 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Zr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Zr(1) and one Cu(2) atom.