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}
}