Materials Data on CuSbPbS3 by Materials Project
PbCuSbS3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.56 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Cu1+, one Pb2+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two Pb2+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, two Pb2+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, three Pb2+, and one Sb3+ atom.