Materials Data on Sb6Pb6S17 by Materials Project

Abstract

Pb6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three 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 2.80–3.49 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.31 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.40 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ 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 2.44–3.16 Å. In the second Sb+3.67+ site, Sb+3.67+ 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 2.48–2.91 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.24 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb+3.67+ atoms. In the sixth S2- site, S2- is bonded to four Pb2+ and one Sb+3.67+ atom to form distorted edge-sharing SSbPb4 square pyramids. In the seventh S2- site, S2- is bonded in a distorted bent 120 degrees geometry to four Pb2+ and two equivalent S2- atoms. In the eighth S2- site, S2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form distorted edge-sharing SSb4Pb square pyramids. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom.