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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 2.74–3.33 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 2.81–3.26 Å. In the third 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 2.86–3.62 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 2.81–3.46 Å. In the fifth 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 2.88–3.57 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 2.83–3.74 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bondedmore » in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.76 Å. In the second As+2.80+ site, As+2.80+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.34–3.07 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 two shorter (2.32 Å) and one longer (2.34 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 (2.28 Å) and one longer (2.33 Å) As–S bond lengths. 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 2.22–2.41 Å. In the sixth 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 2.26–3.02 Å. In the seventh 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 2.29–2.35 Å. In the eighth 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 2.24–2.31 Å. In the ninth 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 2.24–2.38 Å. In the tenth As+2.80+ site, As+2.80+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. 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 one Pb2+ and two As+2.80+ atoms. 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 1-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifth 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 2.06 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one 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 three 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 3-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two As+2.80+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to two 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 2.07 Å. In the sixteenth S2- site, S2- is bonded in a distorted L-shaped 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 2-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the nineteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two As+2.80+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-667418
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; As5Pb3S10; As-Pb-S
OSTI Identifier:
1281538
DOI:
10.17188/1281538

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on As5Pb3S10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281538.
Persson, Kristin, & Project, Materials. Materials Data on As5Pb3S10 by Materials Project. United States. doi:10.17188/1281538.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on As5Pb3S10 by Materials Project". United States. doi:10.17188/1281538. https://www.osti.gov/servlets/purl/1281538. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281538,
title = {Materials Data on As5Pb3S10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 2.74–3.33 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 2.81–3.26 Å. In the third 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 2.86–3.62 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 2.81–3.46 Å. In the fifth 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 2.88–3.57 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 2.83–3.74 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.76 Å. In the second As+2.80+ site, As+2.80+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.34–3.07 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 two shorter (2.32 Å) and one longer (2.34 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 (2.28 Å) and one longer (2.33 Å) As–S bond lengths. 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 2.22–2.41 Å. In the sixth 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 2.26–3.02 Å. In the seventh 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 2.29–2.35 Å. In the eighth 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 2.24–2.31 Å. In the ninth 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 2.24–2.38 Å. In the tenth As+2.80+ site, As+2.80+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. 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 one Pb2+ and two As+2.80+ atoms. 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 1-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifth 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 2.06 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one 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 three 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 3-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two As+2.80+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to two 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 2.07 Å. In the sixteenth S2- site, S2- is bonded in a distorted L-shaped 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 2-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the nineteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two As+2.80+ atoms.},
doi = {10.17188/1281538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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