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Title: Materials Data on TeC4S4(N4Cl)2 by Materials Project

Abstract

C4TeS4(N4Cl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.55 Å. In the second N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.55 Å. In the third N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. In the fourth N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.23 Å. Te4+ is bonded in a distorted tetrahedral geometrymore » to two equivalent S2- and two equivalent Cl1- atoms. Both Te–S bond lengths are 2.71 Å. Both Te–Cl bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+1.25- atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two N+1.25-, one Te4+, and two equivalent S2- atoms. There are one shorter (1.97 Å) and one longer (3.10 Å) S–S bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1179382
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; TeC4S4(N4Cl)2; C-Cl-N-S-Te
OSTI Identifier:
1741728
DOI:
https://doi.org/10.17188/1741728

Citation Formats

The Materials Project. Materials Data on TeC4S4(N4Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741728.
The Materials Project. Materials Data on TeC4S4(N4Cl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1741728
The Materials Project. 2020. "Materials Data on TeC4S4(N4Cl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1741728. https://www.osti.gov/servlets/purl/1741728. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1741728,
title = {Materials Data on TeC4S4(N4Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C4TeS4(N4Cl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.55 Å. In the second N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.55 Å. In the third N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. In the fourth N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.23 Å. Te4+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Te–S bond lengths are 2.71 Å. Both Te–Cl bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+1.25- atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two N+1.25-, one Te4+, and two equivalent S2- atoms. There are one shorter (1.97 Å) and one longer (3.10 Å) S–S bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom.},
doi = {10.17188/1741728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}