U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on As4(Pb3S5)3 by Materials Project
Abstract
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 amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-27594
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; As4(Pb3S5)3; As-Pb-S
- OSTI Identifier:
- 1201805
- DOI:
- https://doi.org/10.17188/1201805
Citation Formats
The Materials Project. Materials Data on As4(Pb3S5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201805.
The Materials Project. Materials Data on As4(Pb3S5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1201805
The Materials Project. 2020.
"Materials Data on As4(Pb3S5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1201805. https://www.osti.gov/servlets/purl/1201805. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1201805,
title = {Materials Data on As4(Pb3S5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1201805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}