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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on IrN5Cl3 by Materials Project

IrN4ClNCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four dichloramine molecules and four IrN4Cl ribbons oriented in the (1, 0, 0) direction. In each IrN4Cl ribbon, Ir4+ is bonded in a tetrahedral geometry to four N+0.20- atoms. There are a spread of Ir–N bond distances ranging from 1.74–1.86 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the third N+0.20- site, N+0.20- is bonded in a distorted bent 150 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.74 Å. Cl1- is bonded in a distorted linear geometry to two equivalent N+0.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir3(NCl)10 by Materials Project

IrCl6(IrN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four IrN3Cl2 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.29–2.33 Å. There are three 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 single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In each IrN3Cl2 cluster, Ir4+ is bonded in a tetrahedral geometry to three N+0.20- and one Cl1- atom. There is two shorter (1.73 Å) and one longer (2.01 Å) Ir–N bond length. The Ir–Cl bond length is 2.28 Å. There are two inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir(N2Cl3)2 by Materials Project

IrCl6(N2)2 is Fluorite structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of four nitrogen molecules and two IrCl6 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are one shorter (2.27 Å) and five longer (2.31 Å) Ir–Cl bond lengths. There are three 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 single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir(NCl3)2 by Materials Project

IrCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four IrCl6 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ir–Cl bond lengths are 2.30 Å. Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

36 MATERIALS SCIENCE↗