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Title: 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; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaGaBr4; Br-Ga-Na
OSTI Identifier:
1202755
DOI:
https://doi.org/10.17188/1202755

Citation Formats

The Materials Project. Materials Data on NaGaBr4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202755.
The Materials Project. Materials Data on NaGaBr4 by Materials Project. United States. doi:https://doi.org/10.17188/1202755
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1202755,
title = {Materials Data on NaGaBr4 by Materials Project},
author = {The 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}
}