MgCu4(OCl)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted octahedral geometry to one O(2), one O(3), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one Cl(1), one Cl(2), and one Cl(4) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one Cl(1), and one Cl(3) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one Cl(2), and one Cl(3) atom. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one Cl(1), and one Cl(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the second O site, O(2) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of edge and corner-sharing OMgCu3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom to form a mixture of distorted edge and corner-sharing OMgCu3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(4) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), and one Cu(3) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth Cl site, Cl(4) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Cu(1) atom.
MgCu4(OCl)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted octahedral geometry to one O(2), one O(3), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. The Mg(1)-O(2) bond length is 2.20 Å. The Mg(1)-O(3) bond length is 2.11 Å. The Mg(1)-Cl(1) bond length is 2.45 Å. The Mg(1)-Cl(2) bond length is 2.52 Å. The Mg(1)-Cl(3) bond length is 2.50 Å. The Mg(1)-Cl(4) bond length is 2.50 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one Cl(1), one Cl(2), and one Cl(4) atom. The Cu(1)-O(1) bond length is 1.87 Å. The Cu(1)-O(2) bond length is 1.93 Å. The Cu(1)-O(4) bond length is 1.91 Å. The Cu(1)-Cl(1) bond length is 2.93 Å. The Cu(1)-Cl(2) bond length is 2.84 Å. The Cu(1)-Cl(4) bond length is 2.24 Å. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one Cl(1), and one Cl(3) atom. The Cu(2)-O(1) bond length is 1.89 Å. The Cu(2)-O(2) bond length is 1.97 Å. The Cu(2)-O(3) bond length is 2.03 Å. The Cu(2)-Cl(1) bond length is 2.53 Å. The Cu(2)-Cl(3) bond length is 2.37 Å. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one Cl(2), and one Cl(3) atom. The Cu(3)-O(2) bond length is 1.90 Å. The Cu(3)-O(3) bond length is 1.94 Å. The Cu(3)-O(4) bond length is 1.90 Å. The Cu(3)-Cl(2) bond length is 2.21 Å. The Cu(3)-Cl(3) bond length is 2.84 Å. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one Cl(1), and one Cl(3) atom. The Cu(4)-O(1) bond length is 1.91 Å. The Cu(4)-O(3) bond length is 1.95 Å. The Cu(4)-O(4) bond length is 1.89 Å. The Cu(4)-Cl(1) bond length is 2.33 Å. The Cu(4)-Cl(3) bond length is 2.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the second O site, O(2) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of edge and corner-sharing OMgCu3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom to form a mixture of distorted edge and corner-sharing OMgCu3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(4) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), and one Cu(3) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth Cl site, Cl(4) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Cu(1) atom.