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Title: Materials Data on TaCl4F by Materials Project

Abstract

TaCl4F crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two TaCl4F clusters. Ta5+ is bonded to four Cl1- and two equivalent F1- atoms to form corner-sharing TaCl4F2 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.27 Å) and two longer (2.32 Å) Ta–Cl bond lengths. Both Ta–F bond lengths are 2.11 Å. There are four 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 single-bond geometry to one Ta5+ atom. 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. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-27854
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; TaCl4F; Cl-F-Ta
OSTI Identifier:
1202029
DOI:
10.17188/1202029

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TaCl4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202029.
Persson, Kristin, & Project, Materials. Materials Data on TaCl4F by Materials Project. United States. doi:10.17188/1202029.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TaCl4F by Materials Project". United States. doi:10.17188/1202029. https://www.osti.gov/servlets/purl/1202029. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1202029,
title = {Materials Data on TaCl4F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TaCl4F crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two TaCl4F clusters. Ta5+ is bonded to four Cl1- and two equivalent F1- atoms to form corner-sharing TaCl4F2 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.27 Å) and two longer (2.32 Å) Ta–Cl bond lengths. Both Ta–F bond lengths are 2.11 Å. There are four 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 single-bond geometry to one Ta5+ atom. 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. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.},
doi = {10.17188/1202029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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