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Title: Materials Data on Zr(TeCl)6 by Materials Project

Abstract

Zr(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve tellurium molecules and two Zr(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Zr(TeCl2)3 ribbon, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.45–2.53 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.13 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Te+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Te+0.33+ atom.

Authors:
Publication Date:
Other Number(s):
mp-31304
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; Zr(TeCl)6; Cl-Te-Zr
OSTI Identifier:
1205575
DOI:
https://doi.org/10.17188/1205575

Citation Formats

The Materials Project. Materials Data on Zr(TeCl)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205575.
The Materials Project. Materials Data on Zr(TeCl)6 by Materials Project. United States. doi:https://doi.org/10.17188/1205575
The Materials Project. 2020. "Materials Data on Zr(TeCl)6 by Materials Project". United States. doi:https://doi.org/10.17188/1205575. https://www.osti.gov/servlets/purl/1205575. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1205575,
title = {Materials Data on Zr(TeCl)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve tellurium molecules and two Zr(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Zr(TeCl2)3 ribbon, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.45–2.53 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.13 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Te+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Te+0.33+ atom.},
doi = {10.17188/1205575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}