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Title: Materials Data on SeS5(NCl)5 by Materials Project

Abstract

N4S5NSeCl5 is TlF-II structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four N4S5 clusters and four NSeCl5 clusters. In each N4S5 cluster, there are two inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ 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+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+3.40+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+3.40+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+3.40+ atom. In each NSeCl5 cluster, N+3.40+ is bonded in a bent 120 degrees geometry to one Se2- and one Cl1- atom. The N–Se bond length is 1.98 Å. The N–Cl bond length is 1.65 Å. Se2- is bonded in a distorted square pyramidal geometrymore » to one N+3.40+ and four Cl1- atoms. There are two shorter (2.36 Å) and two longer (2.44 Å) Se–Cl bond lengths. There are three 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 N+3.40+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.« less

Publication Date:
Other Number(s):
mp-1209434
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; SeS5(NCl)5; Cl-N-S-Se
OSTI Identifier:
1685364
DOI:
https://doi.org/10.17188/1685364

Citation Formats

The Materials Project. Materials Data on SeS5(NCl)5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685364.
The Materials Project. Materials Data on SeS5(NCl)5 by Materials Project. United States. doi:https://doi.org/10.17188/1685364
The Materials Project. 2019. "Materials Data on SeS5(NCl)5 by Materials Project". United States. doi:https://doi.org/10.17188/1685364. https://www.osti.gov/servlets/purl/1685364. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685364,
title = {Materials Data on SeS5(NCl)5 by Materials Project},
author = {The Materials Project},
abstractNote = {N4S5NSeCl5 is TlF-II structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four N4S5 clusters and four NSeCl5 clusters. In each N4S5 cluster, there are two inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ 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+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+3.40+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+3.40+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+3.40+ atom. In each NSeCl5 cluster, N+3.40+ is bonded in a bent 120 degrees geometry to one Se2- and one Cl1- atom. The N–Se bond length is 1.98 Å. The N–Cl bond length is 1.65 Å. Se2- is bonded in a distorted square pyramidal geometry to one N+3.40+ and four Cl1- atoms. There are two shorter (2.36 Å) and two longer (2.44 Å) Se–Cl bond lengths. There are three 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 N+3.40+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1685364},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}