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Title: Materials Data on Pb5SO8 by Materials Project

Abstract

Pb5SO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.34 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.48 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Pb–O bond lengths. In the fourth Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–3.03 Å. In the fifth Pb+3.60+ site, Pb+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.49 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+3.60+more » atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.60+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-505603
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; Pb5SO8; O-Pb-S
OSTI Identifier:
1262610
DOI:
https://doi.org/10.17188/1262610

Citation Formats

The Materials Project. Materials Data on Pb5SO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262610.
The Materials Project. Materials Data on Pb5SO8 by Materials Project. United States. doi:https://doi.org/10.17188/1262610
The Materials Project. 2020. "Materials Data on Pb5SO8 by Materials Project". United States. doi:https://doi.org/10.17188/1262610. https://www.osti.gov/servlets/purl/1262610. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1262610,
title = {Materials Data on Pb5SO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb5SO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.34 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.48 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Pb–O bond lengths. In the fourth Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–3.03 Å. In the fifth Pb+3.60+ site, Pb+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.49 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.60+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.},
doi = {10.17188/1262610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}