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Title: Materials Data on ReS6N5Cl6 by Materials Project

Abstract

ReS2(NCl3)2N3S4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four N3S4 clusters and four ReS2(NCl3)2 clusters. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ 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 N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In each ReS2(NCl3)2 cluster, Re3+ is bonded in a 6-coordinatemore » geometry to two N3+ and four Cl1- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Re–N bond length. There are a spread of Re–Cl bond distances ranging from 2.39–2.48 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.53 Å. In the second N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.08 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.11 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom.« less

Publication Date:
Other Number(s):
mp-1202292
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; ReS6N5Cl6; Cl-N-Re-S
OSTI Identifier:
1656333
DOI:
https://doi.org/10.17188/1656333

Citation Formats

The Materials Project. Materials Data on ReS6N5Cl6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656333.
The Materials Project. Materials Data on ReS6N5Cl6 by Materials Project. United States. doi:https://doi.org/10.17188/1656333
The Materials Project. 2019. "Materials Data on ReS6N5Cl6 by Materials Project". United States. doi:https://doi.org/10.17188/1656333. https://www.osti.gov/servlets/purl/1656333. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1656333,
title = {Materials Data on ReS6N5Cl6 by Materials Project},
author = {The Materials Project},
abstractNote = {ReS2(NCl3)2N3S4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four N3S4 clusters and four ReS2(NCl3)2 clusters. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ 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 N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In each ReS2(NCl3)2 cluster, Re3+ is bonded in a 6-coordinate geometry to two N3+ and four Cl1- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Re–N bond length. There are a spread of Re–Cl bond distances ranging from 2.39–2.48 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.53 Å. In the second N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.08 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.11 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom.},
doi = {10.17188/1656333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}