U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuW3Br7 by Materials Project
Abstract
W3CuBr7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are two shorter (2.65 Å) and three longer (2.66 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.64–2.68 Å. In the third W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.66 Å) W–Br bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.37–3.38 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Cu1+ atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-679991
- 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; CuW3Br7; Br-Cu-W
- OSTI Identifier:
- 1283474
- DOI:
- https://doi.org/10.17188/1283474
Citation Formats
The Materials Project. Materials Data on CuW3Br7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283474.
The Materials Project. Materials Data on CuW3Br7 by Materials Project. United States. doi:https://doi.org/10.17188/1283474
The Materials Project. 2020.
"Materials Data on CuW3Br7 by Materials Project". United States. doi:https://doi.org/10.17188/1283474. https://www.osti.gov/servlets/purl/1283474. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283474,
title = {Materials Data on CuW3Br7 by Materials Project},
author = {The Materials Project},
abstractNote = {W3CuBr7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are two shorter (2.65 Å) and three longer (2.66 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.64–2.68 Å. In the third W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.66 Å) W–Br bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.37–3.38 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Cu1+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to one W2+ and one Cu1+ atom.},
doi = {10.17188/1283474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}