Materials Data on IrAuN5Cl6 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1723568· OSTI ID:1723568

IrN2ClAuCl4N2NCl crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, four chloramine molecules, four AuCl4 clusters, and four IrN2Cl clusters. In two of the AuCl4 clusters, Au1+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.32 Å) Au–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In two of the AuCl4 clusters, Au1+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.31 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In each IrN2Cl cluster, Ir4+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent N+0.20+ and one Cl1- atom. Both Ir–N bond lengths are 1.75 Å. The Ir–Cl bond length is 2.28 Å. N+0.20+ is bonded in a single-bond geometry to one Ir4+ atom. Cl1- is bonded in a single-bond geometry to one Ir4+ 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: 1723568
• Report Number(s): mp-1194537
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Cl-Ir-N
IrAuN5Cl6
crystal structure