Materials Data on Cu2SiPbS4 by Materials Project

Abstract

Cu2PbSiS4 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.21 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. All Si–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Si4+ atom.