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Title: Materials Data on BAsPbO5 by Materials Project

Abstract

BPbAsO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.97 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and onemore » As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-22430
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; BAsPbO5; As-B-O-Pb
OSTI Identifier:
1197642
DOI:
10.17188/1197642

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BAsPbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197642.
Persson, Kristin, & Project, Materials. Materials Data on BAsPbO5 by Materials Project. United States. doi:10.17188/1197642.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BAsPbO5 by Materials Project". United States. doi:10.17188/1197642. https://www.osti.gov/servlets/purl/1197642. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1197642,
title = {Materials Data on BAsPbO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BPbAsO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.97 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one As5+ atom.},
doi = {10.17188/1197642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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