Mo12AgPbS16 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. Ag(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to two equivalent S(2) and six equivalent S(3) 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 Ag(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Pb(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Pb(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(1) and three equivalent Mo(2) atoms.
Mo12AgPbS16 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 2.43 Å. The Mo(1)-S(4) bond length is 2.46 Å. There is one shorter (2.46 Å) and two longer (2.51 Å) Mo(1)-S(3) bond lengths. 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 2.38 Å. The Mo(2)-S(3) bond length is 2.45 Å. There are a spread of Mo(2)-S(4) bond distances ranging from 2.43-2.52 Å. Ag(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. Both Ag(1)-S(1) bond lengths are 2.61 Å. Pb(1) is bonded in a body-centered cubic geometry to two equivalent S(2) and six equivalent S(3) atoms. Both Pb(1)-S(2) bond lengths are 2.72 Å. All Pb(1)-S(3) bond lengths are 3.16 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 Ag(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Pb(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Pb(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(1) and three equivalent Mo(2) atoms.