Materials Data on As9Pb5S18 by Materials Project

Abstract

Pb5As9S18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first 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 2.85–3.52 Å. In the second 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 2.85–3.41 Å. In the third 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 2.94–3.20 Å. In the fourth 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 2.93–3.32 Å. In the fifth Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted edge-sharing PbS6 pentagonal pyramids. There are a spread of Pb–S bond distances ranging from 2.88–3.05 Å. There are nine inequivalent As+2.89+ sites. In the first As+2.89+ site, As+2.89+ is bonded to five S2- atoms to form distorted edge-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.25–2.99 Å. In the second As+2.89+ site, As+2.89+ is bonded to five S2- atoms to form distorted edge-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.27–2.99 Å. In the third As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.40 Å. In the fourth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.43 Å. In the fifth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.21–3.06 Å. In the sixth As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. In the seventh As+2.89+ site, As+2.89+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.77 Å. In the eighth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.23–3.03 Å. In the ninth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.23–3.05 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As+2.89+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.89+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.89+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pb2+ and two As+2.89+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.89+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.89+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.89+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.89+ atom. In the eleventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.89+ atoms. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and three As+2.89+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two As+2.89+ atoms. In the fifteenth S2- site, S2- is bonded to one Pb2+ and four As+2.89+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the sixteenth S2- site, S2- is bonded to one Pb2+ and four As+2.89+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the seventeenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and three As+2.89+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and three As+2.89+ atoms.