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Title: Materials Data on TaTeBr9 by Materials Project

Abstract

TaTeBr9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two TaTeBr9 clusters. Ta5+ is bonded to six Br1- atoms to form TaBr6 octahedra that share a faceface with one TeBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.45–2.65 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a faceface with one TaBr6 octahedra. There are three shorter (2.55 Å) and three longer (3.03 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ 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 Te4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ atom. 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 single-bond geometry to one Te4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-29716
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TaTeBr9; Br-Ta-Te
OSTI Identifier:
1204188
DOI:
https://doi.org/10.17188/1204188

Citation Formats

The Materials Project. Materials Data on TaTeBr9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204188.
The Materials Project. Materials Data on TaTeBr9 by Materials Project. United States. doi:https://doi.org/10.17188/1204188
The Materials Project. 2020. "Materials Data on TaTeBr9 by Materials Project". United States. doi:https://doi.org/10.17188/1204188. https://www.osti.gov/servlets/purl/1204188. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1204188,
title = {Materials Data on TaTeBr9 by Materials Project},
author = {The Materials Project},
abstractNote = {TaTeBr9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two TaTeBr9 clusters. Ta5+ is bonded to six Br1- atoms to form TaBr6 octahedra that share a faceface with one TeBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.45–2.65 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a faceface with one TaBr6 octahedra. There are three shorter (2.55 Å) and three longer (3.03 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ 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 Te4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ atom. 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 single-bond geometry to one Te4+ atom.},
doi = {10.17188/1204188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}