Mo12InPbS16 crystallizes in the trigonal R-3 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(4), and three equivalent S(3) 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(2), one S(3), and three equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In(1) is bonded in a distorted body-centered cubic geometry to two equivalent S(2) and six equivalent S(3) atoms. Pb(1) is bonded in a body-centered cubic geometry to two equivalent S(1) and six equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Pb(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one In(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mo(2), three equivalent Mo(1), and one In(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(2), and one Pb(1) atom.
Mo12InPbS16 crystallizes in the trigonal R-3 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(4), and three equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(1)-S(1) bond length is 2.40 Å. The Mo(1)-S(4) bond length is 2.48 Å. There are a spread of Mo(1)-S(3) bond distances ranging from 2.44-2.56 Å. In the second Mo site, Mo(2) is bonded to one S(2), one S(3), and three equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(2)-S(2) bond length is 2.40 Å. The Mo(2)-S(3) bond length is 2.47 Å. There are a spread of Mo(2)-S(4) bond distances ranging from 2.46-2.56 Å. In(1) is bonded in a distorted body-centered cubic geometry to two equivalent S(2) and six equivalent S(3) atoms. Both In(1)-S(2) bond lengths are 2.80 Å. All In(1)-S(3) bond lengths are 3.15 Å. Pb(1) is bonded in a body-centered cubic geometry to two equivalent S(1) and six equivalent S(4) atoms. Both Pb(1)-S(1) bond lengths are 2.81 Å. All Pb(1)-S(4) bond lengths are 3.15 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Pb(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one In(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mo(2), three equivalent Mo(1), and one In(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(2), and one Pb(1) atom.