MgMo3S4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), and two equivalent S(3) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms.
MgMo3S4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), and two equivalent S(3) atoms. The Mg(1)-S(2) bond length is 2.42 Å. The Mg(1)-S(4) bond length is 2.43 Å. There is one shorter (2.49 Å) and one longer (2.51 Å) Mg(1)-S(3) bond length. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(1)-S(2) bond length is 2.41 Å. The Mo(1)-S(3) bond length is 2.54 Å. The Mo(1)-S(4) bond length is 2.50 Å. There is one shorter (2.51 Å) and one longer (2.62 Å) Mo(1)-S(1) bond length. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(2)-S(1) bond length is 2.43 Å. The Mo(2)-S(2) bond length is 2.52 Å. The Mo(2)-S(3) bond length is 2.51 Å. There is one shorter (2.48 Å) and one longer (2.63 Å) Mo(2)-S(4) bond length. In the third Mo site, Mo(3) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(3)-S(1) bond length is 2.49 Å. The Mo(3)-S(3) bond length is 2.48 Å. The Mo(3)-S(4) bond length is 2.44 Å. There is one shorter (2.51 Å) and one longer (2.58 Å) Mo(3)-S(2) bond length. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms.