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Title: Materials Data on SeS4N3Cl5 by Materials Project

Abstract

N3SeS4Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two N3SeS4Cl5 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. In the second N5+ site, N5+ 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. In the third N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. Se2- is bonded to six Cl1- atoms to form edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.25–2.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.09 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bondmore » length is 3.00 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ and one Cl1- atom. The S–Cl bond length is 3.66 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Se2- and three S2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559233
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; SeS4N3Cl5; Cl-N-S-Se
OSTI Identifier:
1270734
DOI:
10.17188/1270734

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SeS4N3Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270734.
Persson, Kristin, & Project, Materials. Materials Data on SeS4N3Cl5 by Materials Project. United States. doi:10.17188/1270734.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SeS4N3Cl5 by Materials Project". United States. doi:10.17188/1270734. https://www.osti.gov/servlets/purl/1270734. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270734,
title = {Materials Data on SeS4N3Cl5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {N3SeS4Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two N3SeS4Cl5 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. In the second N5+ site, N5+ 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. In the third N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. Se2- is bonded to six Cl1- atoms to form edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.25–2.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.09 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ and one Cl1- atom. The S–Cl bond length is 3.66 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Se2- and three S2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1270734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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