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Title: Materials Data on TeS2(NCl)2 by Materials Project

Abstract

TeS2(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two TeS2(NCl)2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.02 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. Te4+ is bonded in a 6-coordinate geometry to one N1+, one S2-, and four Cl1- atoms. The Te–S bond length is 2.50 Å. There are a spread of Te–Cl bond distances ranging from 2.53–3.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. Inmore » the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Te4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556430
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; TeS2(NCl)2; Cl-N-S-Te
OSTI Identifier:
1269346
DOI:
10.17188/1269346

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TeS2(NCl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269346.
Persson, Kristin, & Project, Materials. Materials Data on TeS2(NCl)2 by Materials Project. United States. doi:10.17188/1269346.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TeS2(NCl)2 by Materials Project". United States. doi:10.17188/1269346. https://www.osti.gov/servlets/purl/1269346. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269346,
title = {Materials Data on TeS2(NCl)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TeS2(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two TeS2(NCl)2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.02 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. Te4+ is bonded in a 6-coordinate geometry to one N1+, one S2-, and four Cl1- atoms. The Te–S bond length is 2.50 Å. There are a spread of Te–Cl bond distances ranging from 2.53–3.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Te4+ atoms.},
doi = {10.17188/1269346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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