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Title: Materials Data on TaCl5 by Materials Project

Abstract

TaCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six TaCl5 clusters. Ta5+ is bonded to six Cl1- atoms to form edge-sharing TaCl6 octahedra. There are a spread of Ta–Cl bond distances ranging from 2.28–2.57 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

Publication Date:
Other Number(s):
mp-29831
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; TaCl5; Cl-Ta
OSTI Identifier:
1204282
DOI:
https://doi.org/10.17188/1204282

Citation Formats

The Materials Project. Materials Data on TaCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204282.
The Materials Project. Materials Data on TaCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1204282
The Materials Project. 2020. "Materials Data on TaCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1204282. https://www.osti.gov/servlets/purl/1204282. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204282,
title = {Materials Data on TaCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {TaCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six TaCl5 clusters. Ta5+ is bonded to six Cl1- atoms to form edge-sharing TaCl6 octahedra. There are a spread of Ta–Cl bond distances ranging from 2.28–2.57 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.},
doi = {10.17188/1204282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}