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Title: Materials Data on TeH4C4(NCl3)2 by Materials Project

Abstract

C4H4Te(NCl3)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two C4H4Te(NCl3)2 clusters. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.23 Å. The C–N bond length is 1.31 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one C+2.50+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a trigonal planar geometry to one C+2.50+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Te2- is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (3.14 Å) Te–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+2.50+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.

Authors:
Publication Date:
Other Number(s):
mp-1197706
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; TeH4C4(NCl3)2; C-Cl-H-N-Te
OSTI Identifier:
1705692
DOI:
https://doi.org/10.17188/1705692

Citation Formats

The Materials Project. Materials Data on TeH4C4(NCl3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705692.
The Materials Project. Materials Data on TeH4C4(NCl3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705692
The Materials Project. 2020. "Materials Data on TeH4C4(NCl3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705692. https://www.osti.gov/servlets/purl/1705692. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1705692,
title = {Materials Data on TeH4C4(NCl3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C4H4Te(NCl3)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two C4H4Te(NCl3)2 clusters. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.23 Å. The C–N bond length is 1.31 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one C+2.50+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a trigonal planar geometry to one C+2.50+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Te2- is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (3.14 Å) Te–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+2.50+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.},
doi = {10.17188/1705692},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}