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Title: Materials Data on As2Pb3O8 by Materials Project

Abstract

Pb3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.65–2.78 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.76 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids and an edgeedge with one PbO8 hexagonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four 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 1-coordinate geometry to two 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,more » O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505368
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; As2Pb3O8; As-O-Pb
OSTI Identifier:
1262511
DOI:
10.17188/1262511

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on As2Pb3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262511.
Persson, Kristin, & Project, Materials. Materials Data on As2Pb3O8 by Materials Project. United States. doi:10.17188/1262511.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on As2Pb3O8 by Materials Project". United States. doi:10.17188/1262511. https://www.osti.gov/servlets/purl/1262511. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1262511,
title = {Materials Data on As2Pb3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pb3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.65–2.78 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.76 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids and an edgeedge with one PbO8 hexagonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four 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 1-coordinate geometry to two 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.},
doi = {10.17188/1262511},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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