Materials Data on Sb10Pb10(S8Cl)3 by Materials Project

Pb10Sb10(S8Cl)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first 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 2.80–3.43 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 2.89–3.35 Å. In the third Pb2+ site, Pb2+ is bonded to five S2- and two equivalent Cl1- atoms to form distorted PbS5Cl2 pentagonal bipyramids that share edges with four SbS5 square pyramids and faces with two equivalent PbS5Cl2 pentagonal bipyramids. There are a spread of Pb–S bond distances ranging from 2.92–3.03 Å. Both Pb–Cl bond lengths are 3.12 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.29 Å. Both Pb–Cl bond lengths are 3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.21 Å. Both Pb–Cl bond lengths are 2.99 Å. There are five inequivalent Sb+3.10+ sites. In the first Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. In the second Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four SbS5 square pyramids, edges with two equivalent PbS5Cl2 pentagonal bipyramids, and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–2.80 Å. In the third Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. In the fourth Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.15 Å. In the fifth Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent PbS5Cl2 pentagonal bipyramids, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.14 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the fourth S2- site, S2- is bonded to one Pb2+ and four Sb+3.10+ atoms to form edge-sharing SSb4Pb square pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the tenth S2- site, S2- is bonded to one Pb2+ and four Sb+3.10+ atoms to form a mixture of distorted edge and corner-sharing SSb4Pb square pyramids. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the twelfth S2- site, S2- is bonded to one Pb2+ and four Sb+3.10+ atoms to form a mixture of distorted edge and corner-sharing SSb4Pb square pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms.