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Title: Materials Data on SeS4(NCl)3 by Materials Project

Abstract

SeS4(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SeS4(NCl)3 clusters. there are six inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ 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 second N+4.33+ site, N+4.33+ 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 N+4.33+ site, N+4.33+ 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 fourth N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the fifth N+4.33+ site, N+4.33+ 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 sixth N+4.33+ site, N+4.33+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shortermore » (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.26–2.80 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.28–2.81 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.98 Å. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.93 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Se2- and two S2- atoms. 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 distorted single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se2- and two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558865
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; SeS4(NCl)3; Cl-N-S-Se
OSTI Identifier:
1270535
DOI:
10.17188/1270535

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SeS4(NCl)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270535.
Persson, Kristin, & Project, Materials. Materials Data on SeS4(NCl)3 by Materials Project. United States. doi:10.17188/1270535.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SeS4(NCl)3 by Materials Project". United States. doi:10.17188/1270535. https://www.osti.gov/servlets/purl/1270535. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1270535,
title = {Materials Data on SeS4(NCl)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SeS4(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SeS4(NCl)3 clusters. there are six inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ 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 second N+4.33+ site, N+4.33+ 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 N+4.33+ site, N+4.33+ 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 fourth N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the fifth N+4.33+ site, N+4.33+ 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 sixth N+4.33+ site, N+4.33+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.26–2.80 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.28–2.81 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.98 Å. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.93 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Se2- and two S2- atoms. 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 distorted single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se2- and two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1270535},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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