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Title: Materials Data on B2Pb6SO12 by Materials Project

Abstract

B2Pb6SO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.78 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.88 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.75 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.52 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to onemore » Pb+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one S2- atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.« less

Publication Date:
Other Number(s):
mp-553930
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; B2Pb6SO12; B-O-Pb-S
OSTI Identifier:
1267643
DOI:
10.17188/1267643

Citation Formats

The Materials Project. Materials Data on B2Pb6SO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267643.
The Materials Project. Materials Data on B2Pb6SO12 by Materials Project. United States. doi:10.17188/1267643.
The Materials Project. 2020. "Materials Data on B2Pb6SO12 by Materials Project". United States. doi:10.17188/1267643. https://www.osti.gov/servlets/purl/1267643. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267643,
title = {Materials Data on B2Pb6SO12 by Materials Project},
author = {The Materials Project},
abstractNote = {B2Pb6SO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.78 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.88 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.75 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.52 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one S2- atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1267643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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