Materials Data on CuAsPbS3 by Materials Project

Abstract

PbCuAsS3 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 2.27–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.69 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 2.90–3.30 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.30 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cu1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, three Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, three Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two Pb2+, and one As3+ atom.