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

Title: Materials Data on As4S11(N6Cl7)2 by Materials Project

Abstract

SN2(NS)10(AsCl4)2(AsCl3)2 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of eight trichloroarsine molecules, four AsCl4 clusters, eight NS clusters, and four SN2 clusters. In each AsCl4 cluster, As5+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of As–Cl bond distances ranging from 2.25–2.91 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent As5+ atoms. In each NS cluster, there are five inequivalent N+1.33+ sites. In the first N+1.33+ site, N+1.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the second N+1.33+ site, N+1.33+ 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 bondmore » length. In the third N+1.33+ site, N+1.33+ is bonded in a 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. In the fourth N+1.33+ site, N+1.33+ is bonded in a linear geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) N–S bond length. In the fifth N+1.33+ site, N+1.33+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+1.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two N+1.33+ atoms. In each SN2 cluster, N+1.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. S2- is bonded in a linear geometry to two equivalent N+1.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-706455
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; As4S11(N6Cl7)2; As-Cl-N-S
OSTI Identifier:
1286189
DOI:
https://doi.org/10.17188/1286189

Citation Formats

The Materials Project. Materials Data on As4S11(N6Cl7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1286189.
The Materials Project. Materials Data on As4S11(N6Cl7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286189
The Materials Project. 2019. "Materials Data on As4S11(N6Cl7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286189. https://www.osti.gov/servlets/purl/1286189. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1286189,
title = {Materials Data on As4S11(N6Cl7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SN2(NS)10(AsCl4)2(AsCl3)2 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of eight trichloroarsine molecules, four AsCl4 clusters, eight NS clusters, and four SN2 clusters. In each AsCl4 cluster, As5+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of As–Cl bond distances ranging from 2.25–2.91 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent As5+ atoms. In each NS cluster, there are five inequivalent N+1.33+ sites. In the first N+1.33+ site, N+1.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the second N+1.33+ site, N+1.33+ 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. In the third N+1.33+ site, N+1.33+ is bonded in a 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. In the fourth N+1.33+ site, N+1.33+ is bonded in a linear geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) N–S bond length. In the fifth N+1.33+ site, N+1.33+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+1.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two N+1.33+ atoms. In each SN2 cluster, N+1.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. S2- is bonded in a linear geometry to two equivalent N+1.33+ atoms.},
doi = {10.17188/1286189},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}