skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

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 1.80 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 single-bond geometry to one N4+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one N4+, one Se2-, and four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.42–3.48 Å. S2- is bonded in a bent 120 degrees geometry to two N4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalentmore » Se2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Se2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559231
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:
1270732
DOI:
10.17188/1270732

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Se2S(NCl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270732.
Persson, Kristin, & Project, Materials. Materials Data on Se2S(NCl)2 by Materials Project. United States. doi:10.17188/1270732.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Se2S(NCl)2 by Materials Project". United States. doi:10.17188/1270732. https://www.osti.gov/servlets/purl/1270732. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270732,
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 1.80 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 single-bond geometry to one N4+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one N4+, one Se2-, and four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.42–3.48 Å. S2- is bonded in a bent 120 degrees geometry to two N4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Se2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Se2- atoms.},
doi = {10.17188/1270732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: