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Title: Materials Data on TaBr5 by Materials Project

Abstract

TaBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaBr5 clusters. Ta5+ is bonded to six Br1- atoms to form edge-sharing TaBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.44–2.73 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms.

Publication Date:
Other Number(s):
mp-568846
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; TaBr5; Br-Ta
OSTI Identifier:
1274726
DOI:
10.17188/1274726

Citation Formats

The Materials Project. Materials Data on TaBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274726.
The Materials Project. Materials Data on TaBr5 by Materials Project. United States. doi:10.17188/1274726.
The Materials Project. 2020. "Materials Data on TaBr5 by Materials Project". United States. doi:10.17188/1274726. https://www.osti.gov/servlets/purl/1274726. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1274726,
title = {Materials Data on TaBr5 by Materials Project},
author = {The Materials Project},
abstractNote = {TaBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaBr5 clusters. Ta5+ is bonded to six Br1- atoms to form edge-sharing TaBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.44–2.73 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms.},
doi = {10.17188/1274726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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