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Title: Materials Data on H18IrC6S3(ClO)3 by Materials Project

Abstract

(CH3)6IrS3(OCl)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve methane molecules and two IrS3(OCl)3 clusters. In each IrS3(OCl)3 cluster, Ir5+ is bonded in an octahedral geometry to two S2-, one O2-, and three Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) Ir–S bond lengths. The Ir–O bond length is 2.15 Å. There are one shorter (2.37 Å) and two longer (2.39 Å) Ir–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ir5+ and one O2- atom. The S–O bond length is 1.48 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ir5+ and one O2- atom. The S–O bond length is 1.48 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ir5+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometrymore » to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195210
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; H18IrC6S3(ClO)3; C-Cl-H-Ir-O-S
OSTI Identifier:
1718498
DOI:
https://doi.org/10.17188/1718498

Citation Formats

The Materials Project. Materials Data on H18IrC6S3(ClO)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718498.
The Materials Project. Materials Data on H18IrC6S3(ClO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1718498
The Materials Project. 2020. "Materials Data on H18IrC6S3(ClO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1718498. https://www.osti.gov/servlets/purl/1718498. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1718498,
title = {Materials Data on H18IrC6S3(ClO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3)6IrS3(OCl)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve methane molecules and two IrS3(OCl)3 clusters. In each IrS3(OCl)3 cluster, Ir5+ is bonded in an octahedral geometry to two S2-, one O2-, and three Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) Ir–S bond lengths. The Ir–O bond length is 2.15 Å. There are one shorter (2.37 Å) and two longer (2.39 Å) Ir–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ir5+ and one O2- atom. The S–O bond length is 1.48 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ir5+ and one O2- atom. The S–O bond length is 1.48 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ir5+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom.},
doi = {10.17188/1718498},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}