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Title: Materials Data on BAs5(Pb3O10)2 by Materials Project

Abstract

BAs5(Pb3O10)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.95 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As5+ atom. In the second O2- site, O2- ismore » bonded in a 2-coordinate geometry to one B3+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622018
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; BAs5(Pb3O10)2; As-B-O-Pb
OSTI Identifier:
1278082
DOI:
10.17188/1278082

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BAs5(Pb3O10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278082.
Persson, Kristin, & Project, Materials. Materials Data on BAs5(Pb3O10)2 by Materials Project. United States. doi:10.17188/1278082.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BAs5(Pb3O10)2 by Materials Project". United States. doi:10.17188/1278082. https://www.osti.gov/servlets/purl/1278082. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1278082,
title = {Materials Data on BAs5(Pb3O10)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BAs5(Pb3O10)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.95 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom.},
doi = {10.17188/1278082},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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