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Title: Materials Data on As3Pb5BrO12 by Materials Project

Abstract

Pb5As3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.66 Å. Both Pb–Br bond lengths are 3.28 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.01 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one As5+, and one Br1- atom. The O–Br bond length is 3.44 Å. Br1- is bonded to six equivalent Pb2+ and sixmore » equivalent O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent AsO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1214749
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; As3Pb5BrO12; As-Br-O-Pb
OSTI Identifier:
1724684
DOI:
https://doi.org/10.17188/1724684

Citation Formats

The Materials Project. Materials Data on As3Pb5BrO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724684.
The Materials Project. Materials Data on As3Pb5BrO12 by Materials Project. United States. doi:https://doi.org/10.17188/1724684
The Materials Project. 2020. "Materials Data on As3Pb5BrO12 by Materials Project". United States. doi:https://doi.org/10.17188/1724684. https://www.osti.gov/servlets/purl/1724684. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1724684,
title = {Materials Data on As3Pb5BrO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb5As3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.66 Å. Both Pb–Br bond lengths are 3.28 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.01 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one As5+, and one Br1- atom. The O–Br bond length is 3.44 Å. Br1- is bonded to six equivalent Pb2+ and six equivalent O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent AsO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.},
doi = {10.17188/1724684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}