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Title: Materials Data on Re2S2NCl11 by Materials Project

Abstract

Re2Cl9NS2Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four Re2Cl9 clusters. In each NS2Cl2 cluster, N5+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.54 Å. S2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. Cl1- is bonded in a single-bond geometry to one S2- atom. In each Re2Cl9 cluster, Re5+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.31–2.43 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.

Publication Date:
Other Number(s):
mp-555493
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; Re2S2NCl11; Cl-N-Re-S
OSTI Identifier:
1268837
DOI:
10.17188/1268837

Citation Formats

The Materials Project. Materials Data on Re2S2NCl11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268837.
The Materials Project. Materials Data on Re2S2NCl11 by Materials Project. United States. doi:10.17188/1268837.
The Materials Project. 2020. "Materials Data on Re2S2NCl11 by Materials Project". United States. doi:10.17188/1268837. https://www.osti.gov/servlets/purl/1268837. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268837,
title = {Materials Data on Re2S2NCl11 by Materials Project},
author = {The Materials Project},
abstractNote = {Re2Cl9NS2Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four Re2Cl9 clusters. In each NS2Cl2 cluster, N5+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.54 Å. S2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. Cl1- is bonded in a single-bond geometry to one S2- atom. In each Re2Cl9 cluster, Re5+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.31–2.43 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.},
doi = {10.17188/1268837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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