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Title: Materials Data on Se2S(NCl)2 by Materials Project

Abstract

Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.32–3.08 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) Se–Cl bond lengths. S2- is bonded in a bent 120 degrees geometry to two N4+ and one Cl1- atom. The S–Cl bond length is 3.60 Å. There are two inequivalentmore » Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Se2- and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-653096
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; Se2S(NCl)2; Cl-N-S-Se
OSTI Identifier:
1281206
DOI:
10.17188/1281206

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Se2S(NCl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281206.
Persson, Kristin, & Project, Materials. Materials Data on Se2S(NCl)2 by Materials Project. United States. doi:10.17188/1281206.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Se2S(NCl)2 by Materials Project". United States. doi:10.17188/1281206. https://www.osti.gov/servlets/purl/1281206. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281206,
title = {Materials Data on Se2S(NCl)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.32–3.08 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) Se–Cl bond lengths. S2- is bonded in a bent 120 degrees geometry to two N4+ and one Cl1- atom. The S–Cl bond length is 3.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Se2- and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1281206},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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