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Title: Materials Data on TaTeCl9 by Materials Project

Abstract

TaTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TaTeCl9 clusters. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ta–Cl bond distances ranging from 2.29–2.51 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one TaCl6 octahedra and an edgeedge with one TaCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.33–3.27 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ta5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ 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 distorted water-like geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to onemore » Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.« less

Publication Date:
Other Number(s):
mp-669345
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; TaTeCl9; Cl-Ta-Te
OSTI Identifier:
1281583
DOI:
10.17188/1281583

Citation Formats

The Materials Project. Materials Data on TaTeCl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281583.
The Materials Project. Materials Data on TaTeCl9 by Materials Project. United States. doi:10.17188/1281583.
The Materials Project. 2020. "Materials Data on TaTeCl9 by Materials Project". United States. doi:10.17188/1281583. https://www.osti.gov/servlets/purl/1281583. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1281583,
title = {Materials Data on TaTeCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {TaTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TaTeCl9 clusters. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ta–Cl bond distances ranging from 2.29–2.51 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one TaCl6 octahedra and an edgeedge with one TaCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.33–3.27 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ta5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ 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 distorted water-like geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.},
doi = {10.17188/1281583},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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