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Title: Materials Data on Pb3(SO6)2 by Materials Project

Abstract

Pb3(SO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.81 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.83 Å. In the third Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded inmore » a single-bond geometry to two Pb4+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and three O2- atoms. There are a spread of O–O bond distances ranging from 2.13–2.19 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and three O2- atoms. There are one shorter (2.07 Å) and one longer (2.14 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and three O2- atoms. The O–O bond length is 2.09 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Pb4+ and three O2- atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1220658
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; Pb3(SO6)2; O-Pb-S
OSTI Identifier:
1752688
DOI:
https://doi.org/10.17188/1752688

Citation Formats

The Materials Project. Materials Data on Pb3(SO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752688.
The Materials Project. Materials Data on Pb3(SO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1752688
The Materials Project. 2020. "Materials Data on Pb3(SO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1752688. https://www.osti.gov/servlets/purl/1752688. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1752688,
title = {Materials Data on Pb3(SO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3(SO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.81 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.83 Å. In the third Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and three O2- atoms. There are a spread of O–O bond distances ranging from 2.13–2.19 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and three O2- atoms. There are one shorter (2.07 Å) and one longer (2.14 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and three O2- atoms. The O–O bond length is 2.09 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Pb4+ and three O2- atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom.},
doi = {10.17188/1752688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}