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Title: Materials Data on Pb3(BrO)2 by Materials Project

Abstract

Pb3O2Br2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.53 Å) and one longer (3.67 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.04–3.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.16–3.81 Å. O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+more » atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-505284
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Pb3(BrO)2; Br-O-Pb
OSTI Identifier:
1262413
DOI:
https://doi.org/10.17188/1262413

Citation Formats

The Materials Project. Materials Data on Pb3(BrO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262413.
The Materials Project. Materials Data on Pb3(BrO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262413
The Materials Project. 2020. "Materials Data on Pb3(BrO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262413. https://www.osti.gov/servlets/purl/1262413. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1262413,
title = {Materials Data on Pb3(BrO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3O2Br2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.53 Å) and one longer (3.67 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.04–3.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.16–3.81 Å. O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.},
doi = {10.17188/1262413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}