U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaGaBr4 by Materials Project
Abstract
NaGaBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with four equivalent NaBr6 pentagonal pyramids, corners with two equivalent GaBr4 tetrahedra, and edges with two equivalent GaBr4 tetrahedra. There are a spread of Na–Br bond distances ranging from 3.00–3.20 Å. Ga3+ is bonded to four Br1- atoms to form GaBr4 tetrahedra that share corners with two equivalent NaBr6 pentagonal pyramids and edges with two equivalent NaBr6 pentagonal pyramids. There are a spread of Ga–Br bond distances ranging from 2.35–2.38 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Ga3+ atom.
- Publication Date:
- Other Number(s):
- mp-28679
- 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-Ga-Na; NaGaBr4; crystal structure
- OSTI Identifier:
- 1202755
- DOI:
- https://doi.org/10.17188/1202755
Citation Formats
Materials Data on NaGaBr4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202755.
Materials Data on NaGaBr4 by Materials Project. United States. doi:https://doi.org/10.17188/1202755
2020.
"Materials Data on NaGaBr4 by Materials Project". United States. doi:https://doi.org/10.17188/1202755. https://www.osti.gov/servlets/purl/1202755. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1202755,
title = {Materials Data on NaGaBr4 by Materials Project},
abstractNote = {NaGaBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with four equivalent NaBr6 pentagonal pyramids, corners with two equivalent GaBr4 tetrahedra, and edges with two equivalent GaBr4 tetrahedra. There are a spread of Na–Br bond distances ranging from 3.00–3.20 Å. Ga3+ is bonded to four Br1- atoms to form GaBr4 tetrahedra that share corners with two equivalent NaBr6 pentagonal pyramids and edges with two equivalent NaBr6 pentagonal pyramids. There are a spread of Ga–Br bond distances ranging from 2.35–2.38 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Ga3+ atom.},
doi = {10.17188/1202755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}