PbPS3 crystallizes in the monoclinic P2_1/c space group. Pb(1) is bonded in a 8-coordinate geometry to two equivalent S(3), three equivalent S(1), and three equivalent S(2) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to three equivalent Pb(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to three equivalent Pb(1) and one P(1) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom.
PbPS3 crystallizes in the monoclinic P2_1/c space group. Pb(1) is bonded in a 8-coordinate geometry to two equivalent S(3), three equivalent S(1), and three equivalent S(2) atoms. There is one shorter (3.01 Å) and one longer (3.04 Å) Pb(1)-S(3) bond length. There are a spread of Pb(1)-S(1) bond distances ranging from 3.13-3.22 Å. There are a spread of Pb(1)-S(2) bond distances ranging from 3.05-3.19 Å. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. The P(1)-P(1) bond length is 2.23 Å. The P(1)-S(1) bond length is 2.02 Å. The P(1)-S(2) bond length is 2.03 Å. The P(1)-S(3) bond length is 2.02 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to three equivalent Pb(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to three equivalent Pb(1) and one P(1) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom.