Materials Data on Ir2Os(NCl)10 by Materials Project

OsCl6(IrN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachloroosmium molecules, four nitrogen molecules, and four IrN3Cl2 clusters. In each IrN3Cl2 cluster, Ir4+ is bonded in a tetrahedral geometry to three N+0.60- and one Cl1- atom. There is two shorter (1.73 Å) and one longer (2.00 Å) Ir–N bond length. The Ir–Cl bond length is 2.27 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. In the second N+0.60- site, N+0.60- 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+0.60- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

OsCl6(IrN3Cl2)2(N2)2 晶体属于单斜晶系C2/m空间群。该结构为零维结构，包含2个六氯锇分子、4个氮分子以及4个IrN3Cl2团簇。在每个IrN3Cl2团簇中，四价铱离子(Ir⁴+)以四面体配位几何与3个电荷为+0.60的氮离子和1个一价氯离子(Cl⁻)成键。Ir–N键长分为两组：2个键长较短，为1.73 Å，1个键长较长，为2.00 Å；Ir–Cl键长为2.27 Å。存在两种不等价的N⁰·⁶⁺配位位点。在第一种N⁰·⁶⁺配位位点中，N⁰·⁶⁺采取120°弯曲配位构型，与1个Ir⁴+和1个Cl⁻成键，N–Cl键长为1.67 Å。在第二种N⁰·⁶⁺配位位点中，N⁰·⁶⁺仅以单键与1个Ir⁴+成键。存在两种不等价的Cl⁻配位位点。在第一种Cl⁻配位位点中，Cl⁻仅以单键与1个N⁰·⁶⁺成键。在第二种Cl⁻配位位点中，Cl⁻仅以单键与1个Ir⁴+成键。