Materials Data on SnPbS2 by Materials Project

PbSnS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbSnS2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.69–3.04 Å. In the second 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 2.71–3.55 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.60–3.03 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Pb2+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded to four equivalent Pb2+ and one Sn2+ atom to form a mixture of distorted corner and edge-sharing SSnPb4 square pyramids. In the third S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb2+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Pb2+ and four equivalent Sn2+ atoms.