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Title: Materials Data on TeH3CCl3 by Materials Project

Abstract

CH3TeCl3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CH3TeCl3 ribbons oriented in the (0, 1, 0) direction. C2+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Te bond length is 2.14 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. Te2- is bonded to one C2+ and four Cl1- atoms to form distorted corner-sharing TeCCl4 square pyramids. There are a spread of Te–Cl bond distances ranging from 2.40–2.82 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry tomore » one Te2- atom.« less

Publication Date:
Other Number(s):
mp-759866
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; TeH3CCl3; C-Cl-H-Te
OSTI Identifier:
1291514
DOI:
10.17188/1291514

Citation Formats

The Materials Project. Materials Data on TeH3CCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291514.
The Materials Project. Materials Data on TeH3CCl3 by Materials Project. United States. doi:10.17188/1291514.
The Materials Project. 2020. "Materials Data on TeH3CCl3 by Materials Project". United States. doi:10.17188/1291514. https://www.osti.gov/servlets/purl/1291514. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1291514,
title = {Materials Data on TeH3CCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {CH3TeCl3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CH3TeCl3 ribbons oriented in the (0, 1, 0) direction. C2+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Te bond length is 2.14 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. Te2- is bonded to one C2+ and four Cl1- atoms to form distorted corner-sharing TeCCl4 square pyramids. There are a spread of Te–Cl bond distances ranging from 2.40–2.82 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.},
doi = {10.17188/1291514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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