Materials Data on Re3Ru(N3O7)2 by Materials Project

Abstract

RuRe3O14(N2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four ammonia molecules, four ruthenium molecules, and four Re3O14 clusters. In each Re3O14 cluster, there are two inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded to five O2- atoms to form distorted corner-sharing ReO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–2.18 Å. In the second Re+5.67+ site, Re+5.67+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.81 Å) Re–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Re+5.67+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.27 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re+5.67+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom.