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Title: Materials Data on Te2S4(NCl3)3 by Materials Project

Abstract

N3S4Te2Cl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one Te2Cl9 ribbon oriented in the (0, -1, 1) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the Te2Cl9 ribbon,more » there are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.36–3.16 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.38–2.98 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Te5+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-669465
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; Te2S4(NCl3)3; Cl-N-S-Te
OSTI Identifier:
1281633
DOI:
10.17188/1281633

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Te2S4(NCl3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281633.
Persson, Kristin, & Project, Materials. Materials Data on Te2S4(NCl3)3 by Materials Project. United States. doi:10.17188/1281633.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Te2S4(NCl3)3 by Materials Project". United States. doi:10.17188/1281633. https://www.osti.gov/servlets/purl/1281633. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281633,
title = {Materials Data on Te2S4(NCl3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {N3S4Te2Cl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one Te2Cl9 ribbon oriented in the (0, -1, 1) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the Te2Cl9 ribbon, there are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.36–3.16 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.38–2.98 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Te5+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.},
doi = {10.17188/1281633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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