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Title: Materials Data on Hf(TeCl6)2 by Materials Project

Abstract

Hf(TeCl6)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hf(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent Cl1- atoms to form HfCl6 octahedra that share corners with six equivalent TeCl5 trigonal bipyramids. All Hf–Cl bond lengths are 2.46 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.30 Å) and three longer (2.82 Å) Hf–Cl bond lengths. Te4+ is bonded to five Cl1- atoms to form TeCl5 trigonal bipyramids that share a cornercorner with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.33–2.97 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degreesmore » geometry to one Hf4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Te4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-651409
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; Hf(TeCl6)2; Cl-Hf-Te
OSTI Identifier:
1281063
DOI:
10.17188/1281063

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Hf(TeCl6)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281063.
Persson, Kristin, & Project, Materials. Materials Data on Hf(TeCl6)2 by Materials Project. United States. doi:10.17188/1281063.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Hf(TeCl6)2 by Materials Project". United States. doi:10.17188/1281063. https://www.osti.gov/servlets/purl/1281063. Pub date:Sun Feb 23 00:00:00 EST 2014
@article{osti_1281063,
title = {Materials Data on Hf(TeCl6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hf(TeCl6)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hf(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent Cl1- atoms to form HfCl6 octahedra that share corners with six equivalent TeCl5 trigonal bipyramids. All Hf–Cl bond lengths are 2.46 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.30 Å) and three longer (2.82 Å) Hf–Cl bond lengths. Te4+ is bonded to five Cl1- atoms to form TeCl5 trigonal bipyramids that share a cornercorner with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.33–2.97 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hf4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Te4+ atom.},
doi = {10.17188/1281063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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