U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1195210
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Cl-H-Ir-O-S; H18IrC6S3(ClO)3; crystal structure
- OSTI Identifier:
- 1718498
- DOI:
- https://doi.org/10.17188/1718498
Citation Formats
Materials Data on H18IrC6S3(ClO)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718498.
Materials Data on H18IrC6S3(ClO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1718498
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 04:00:00 UTC 2020
@article{osti_1718498,
title = {Materials Data on H18IrC6S3(ClO)3 by 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}
}