MgTi4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), two equivalent S(1), and two equivalent S(4) atoms to form distorted MgTi4S4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)Ti4S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), two equivalent Ti(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ti(2), two equivalent Ti(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ti(1), two equivalent Ti(2), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(2), two equivalent Ti(1), and one Cu(1) atom.
MgTi4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), two equivalent S(1), and two equivalent S(4) atoms to form distorted MgTi4S4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. Both Mg(1)-Ti(1) bond lengths are 2.66 Å. Both Mg(1)-Ti(2) bond lengths are 2.67 Å. Both Mg(1)-S(1) bond lengths are 2.24 Å. Both Mg(1)-S(4) bond lengths are 2.24 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. The Ti(1)-S(1) bond length is 2.85 Å. The Ti(1)-S(3) bond length is 2.38 Å. Both Ti(1)-S(2) bond lengths are 2.38 Å. Both Ti(1)-S(4) bond lengths are 2.86 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. The Ti(2)-S(2) bond length is 2.38 Å. The Ti(2)-S(4) bond length is 2.85 Å. Both Ti(2)-S(1) bond lengths are 2.84 Å. Both Ti(2)-S(3) bond lengths are 2.39 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)Ti4S4 tetrahedra. Both Cu(1)-S(1) bond lengths are 2.29 Å. Both Cu(1)-S(4) bond lengths are 2.28 Å. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. Both Cu(2)-S(2) bond lengths are 2.30 Å. Both Cu(2)-S(3) bond lengths are 2.30 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), two equivalent Ti(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ti(2), two equivalent Ti(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ti(1), two equivalent Ti(2), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(2), two equivalent Ti(1), and one Cu(1) atom.