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Title: Materials Data on As5Pb3S10 by Materials Project

Abstract

Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.49 Å. In the third 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 2.83–3.57 Å. In the fourth 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 2.84–3.61 Å. In the fifth 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 2.92–3.63 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.75 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bondedmore » in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.83 Å. In the second As+2.80+ site, As+2.80+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) As–S bond lengths. In the third As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.31 Å) As–S bond lengths. In the fourth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.41 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) As–S bond lengths. In the seventh 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 2.27–2.41 Å. In the eighth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.36 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.32 Å) As–S bond lengths. In the tenth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) As–S bond lengths. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and two As+2.80+ atoms. 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 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three 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. In the eleventh S2- site, S2- is bonded in a water-like geometry to one Pb2+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As+2.80+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.05 Å. In the sixteenth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the eighteenth S2- site, S2- is bonded in a water-like geometry to one Pb2+ and one S2- atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a distorted L-shaped geometry to two Pb2+ and two As+2.80+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-647590
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; As5Pb3S10; As-Pb-S
OSTI Identifier:
1280730
DOI:
https://doi.org/10.17188/1280730

Citation Formats

The Materials Project. Materials Data on As5Pb3S10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280730.
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The Materials Project. Materials Data on As5Pb3S10 by Materials Project. United States. doi:https://doi.org/10.17188/1280730
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The Materials Project. 2020. "Materials Data on As5Pb3S10 by Materials Project". United States. doi:https://doi.org/10.17188/1280730. https://www.osti.gov/servlets/purl/1280730. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1280730,
title = {Materials Data on As5Pb3S10 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.49 Å. In the third 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 2.83–3.57 Å. In the fourth 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 2.84–3.61 Å. In the fifth 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 2.92–3.63 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.75 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ 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 2.27–2.83 Å. In the second As+2.80+ site, As+2.80+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) As–S bond lengths. In the third As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.31 Å) As–S bond lengths. In the fourth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.41 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) As–S bond lengths. In the seventh 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 2.27–2.41 Å. In the eighth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.36 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.32 Å) As–S bond lengths. In the tenth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) As–S bond lengths. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and two As+2.80+ atoms. 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 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three 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. In the eleventh S2- site, S2- is bonded in a water-like geometry to one Pb2+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As+2.80+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.05 Å. In the sixteenth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the eighteenth S2- site, S2- is bonded in a water-like geometry to one Pb2+ and one S2- atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a distorted L-shaped geometry to two Pb2+ and two As+2.80+ atoms.},
doi = {10.17188/1280730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1280730
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