Materials Data on CuW3Br7 by Materials Project

Dataset · Wed Apr 29 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1199460· OSTI ID:1199460

The Materials Project

W3CuBr7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. 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 2.64–2.66 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Cu–Br bond lengths are 2.40 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Cu1+ atom.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1199460
• Report Number(s): mp-23370
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CuW3Br7
Br-Cu-W