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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on As2PbS4 by Materials Project

PbAs2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.13 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.30–2.76 Å. In the second As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.28–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four As3+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent As3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two equivalent As3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4(Pb3S5)3 by Materials Project

As4(Pb3S5)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two 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 2.82–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to seven S2- atoms to form a mixture of distorted face and corner-sharing PbS7 pentagonal bipyramids. There are a spread of Pb–S bond distances ranging from 2.82–3.20 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form distorted corner-sharing SPb5 square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom.

36 MATERIALS SCIENCE↗