Materials Data on Ba3Ir2(NO2)12 by Materials Project

Abstract

Ba3(N5O12)2(IrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of two IrN clusters and one Ba3(N5O12)2 framework. In each IrN cluster, Ir4+ is bonded in a single-bond geometry to one N+2.83+ atom. The Ir–N bond length is 1.68 Å. N+2.83+ is bonded in a single-bond geometry to one Ir4+ atom. In the Ba3(N5O12)2 framework, there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are four shorter (2.92 Å) and eight longer (3.10 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight equivalent O2- atoms to form edge-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.89 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are four shorter (2.86 Å) and eight longer (2.96 Å) Ba–O bond lengths. There are two inequivalent N+2.83+ sites. In the first N+2.83+ site, N+2.83+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All N–O bond lengths are 1.95 Å. In the second N+2.83+ site, N+2.83+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.52 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two N+2.83+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent N+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.31 Å.