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Title: Materials Data on CuPb2(BrO)2 by Materials Project

Abstract

CuPb2(OBr)2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu2+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing CuBr5 square pyramids. There are a spread of Cu–Br bond distances ranging from 2.39–2.81 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Br1- atom. All Pb–O bond lengths are 2.32 Å. The Pb–Br bond length is 3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Br1- atom. All Pb–O bond lengths are 2.32 Å. The Pb–Br bond length is 3.53 Å. O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Pb2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1147565
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; CuPb2(BrO)2; Br-Cu-O-Pb
OSTI Identifier:
1718818
DOI:
https://doi.org/10.17188/1718818

Citation Formats

The Materials Project. Materials Data on CuPb2(BrO)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1718818.
The Materials Project. Materials Data on CuPb2(BrO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718818
The Materials Project. 2018. "Materials Data on CuPb2(BrO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718818. https://www.osti.gov/servlets/purl/1718818. Pub date:Thu Dec 27 00:00:00 EST 2018
@article{osti_1718818,
title = {Materials Data on CuPb2(BrO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPb2(OBr)2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu2+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing CuBr5 square pyramids. There are a spread of Cu–Br bond distances ranging from 2.39–2.81 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Br1- atom. All Pb–O bond lengths are 2.32 Å. The Pb–Br bond length is 3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Br1- atom. All Pb–O bond lengths are 2.32 Å. The Pb–Br bond length is 3.53 Å. O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Pb2+ atom.},
doi = {10.17188/1718818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {12}
}