Materials Data on H18IrC6S3(ClO)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1718498· OSTI ID:1718498

(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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1718498
• Report Number(s): mp-1195210
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-Ir-O-S
H18IrC6S3(ClO)3
crystal structure