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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-29831
- 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; 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}
}