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Title: Materials Data on Sb4Pb4S11 by Materials Project

Abstract

Pb4Sb4S11 crystallizes in the orthorhombic Pbam 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 2.85–3.51 Å. In the second 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 2.86–3.47 Å. There are two inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–2.87 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and four Sb+3.50+ atoms to form edge-sharing SSb4Pb square pyramids. In the thirdmore » S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-621960
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; Sb4Pb4S11; Pb-S-Sb
OSTI Identifier:
1278076
DOI:
10.17188/1278076

Citation Formats

The Materials Project. Materials Data on Sb4Pb4S11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278076.
The Materials Project. Materials Data on Sb4Pb4S11 by Materials Project. United States. doi:10.17188/1278076.
The Materials Project. 2020. "Materials Data on Sb4Pb4S11 by Materials Project". United States. doi:10.17188/1278076. https://www.osti.gov/servlets/purl/1278076. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1278076,
title = {Materials Data on Sb4Pb4S11 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb4Sb4S11 crystallizes in the orthorhombic Pbam 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 2.85–3.51 Å. In the second 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 2.86–3.47 Å. There are two inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–2.87 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and four Sb+3.50+ atoms to form edge-sharing SSb4Pb square pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pb2+ atoms.},
doi = {10.17188/1278076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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