U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbBr5 by Materials Project
Abstract
NbBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbBr5 clusters. Nb5+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.45–2.74 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.
- Publication Date:
- Other Number(s):
- mp-28601
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Br-Nb; NbBr5; crystal structure
- OSTI Identifier:
- 1202697
- DOI:
- https://doi.org/10.17188/1202697
Citation Formats
Materials Data on NbBr5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202697.
Materials Data on NbBr5 by Materials Project. United States. doi:https://doi.org/10.17188/1202697
2020.
"Materials Data on NbBr5 by Materials Project". United States. doi:https://doi.org/10.17188/1202697. https://www.osti.gov/servlets/purl/1202697. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1202697,
title = {Materials Data on NbBr5 by Materials Project},
abstractNote = {NbBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbBr5 clusters. Nb5+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.45–2.74 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1202697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}