Materials Data on As5Pb3S10 by Materials Project

Abstract

Pb3As5S10 crystallizes in the monoclinic P2_1/c 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 2.87–3.43 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 2.86–3.38 Å. In the third 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 2.86–3.56 Å. There are five inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.26–3.03 Å. In the second As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. In the third As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the fourth As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.68 Å. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.38 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As+2.80+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two As+2.80+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.80+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom.