Materials Data on Ir(NCl)4 by Materials Project
Ir(NCl)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ir(NCl)4 cluster. Ir4+ is bonded in a distorted trigonal bipyramidal geometry to three N and two Cl1- atoms. There are a spread of Ir–N bond distances ranging from 1.73–2.01 Å. There are one shorter (2.33 Å) and one longer (2.47 Å) Ir–Cl bond lengths. There are four inequivalent N sites. In the first N site, N is bonded in a distorted bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. In the second N site, N is bonded in a water-like geometry to two Cl1- atoms. There is one shorter (1.60 Å) and one longer (2.05 Å) N–Cl bond length. In the third N site, N is bonded in a single-bond geometry to one Ir4+ atom. In the fourth N site, N is bonded in a single-bond geometry to one Ir4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two N atoms.
- 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:
- 1707866
- Report Number(s):
- mp-1079049
- Country of Publication:
- United States
- Language:
- English
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