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Title: Materials Data on IrS3Cl11 by Materials Project

Abstract

IrSCl7(SCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight sulfur dichloride molecules and four IrSCl7 clusters. In each IrSCl7 cluster, Ir3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.42 Å. S+2.67+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.06–2.79 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ir3+ and one S+2.67+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1202340
Report Number(s):
mp-28211
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; IrS3Cl11; Cl-Ir-S

Citation Formats

The Materials Project. Materials Data on IrS3Cl11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202340.
The Materials Project. Materials Data on IrS3Cl11 by Materials Project. United States. https://doi.org/10.17188/1202340
The Materials Project. 2020. "Materials Data on IrS3Cl11 by Materials Project". United States. https://doi.org/10.17188/1202340. https://www.osti.gov/servlets/purl/1202340.
@article{osti_1202340,
title = {Materials Data on IrS3Cl11 by Materials Project},
author = {The Materials Project},
abstractNote = {IrSCl7(SCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight sulfur dichloride molecules and four IrSCl7 clusters. In each IrSCl7 cluster, Ir3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.42 Å. S+2.67+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.06–2.79 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ir3+ and one S+2.67+ atom.},
doi = {10.17188/1202340},
url = {https://www.osti.gov/biblio/1202340}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}