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

Abstract

Hf(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve telloy molecules and two Hf(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Hf(TeCl2)3 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.42–2.50 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 3.15 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 3.11 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ 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 distorted water-like geometry to one Hf4+ and one Te+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and one Te+0.33+ atom.

Publication Date:
Other Number(s):
mp-31305
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(TeCl)6; Cl-Hf-Te
OSTI Identifier:
1205576
DOI:
https://doi.org/10.17188/1205576

Citation Formats

The Materials Project. Materials Data on Hf(TeCl)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205576.
The Materials Project. Materials Data on Hf(TeCl)6 by Materials Project. United States. doi:https://doi.org/10.17188/1205576
The Materials Project. 2020. "Materials Data on Hf(TeCl)6 by Materials Project". United States. doi:https://doi.org/10.17188/1205576. https://www.osti.gov/servlets/purl/1205576. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1205576,
title = {Materials Data on Hf(TeCl)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve telloy molecules and two Hf(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Hf(TeCl2)3 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.42–2.50 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 3.15 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 3.11 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ 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 distorted water-like geometry to one Hf4+ and one Te+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and one Te+0.33+ atom.},
doi = {10.17188/1205576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}