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Title: Materials Data on HgS4(NCl)3 by Materials Project

Abstract

HgCl3N3S4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N3S4 clusters and two HgCl3 ribbons oriented in the (1, 0, 0) direction. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 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 N3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometrymore » to one N3+ atom. In each HgCl3 ribbon, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.42–3.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.« less

Publication Date:
Other Number(s):
mp-669471
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; HgS4(NCl)3; Cl-Hg-N-S
OSTI Identifier:
1281635
DOI:
10.17188/1281635

Citation Formats

The Materials Project. Materials Data on HgS4(NCl)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281635.
The Materials Project. Materials Data on HgS4(NCl)3 by Materials Project. United States. doi:10.17188/1281635.
The Materials Project. 2020. "Materials Data on HgS4(NCl)3 by Materials Project". United States. doi:10.17188/1281635. https://www.osti.gov/servlets/purl/1281635. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281635,
title = {Materials Data on HgS4(NCl)3 by Materials Project},
author = {The Materials Project},
abstractNote = {HgCl3N3S4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N3S4 clusters and two HgCl3 ribbons oriented in the (1, 0, 0) direction. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 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 N3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In each HgCl3 ribbon, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.42–3.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.},
doi = {10.17188/1281635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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