Materials Data on Nb3N2Cl7O5 by Materials Project

Abstract

Nb3(OCl)5(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight chloramine molecules and two Nb3(OCl)5 sheets oriented in the (1, 0, 0) direction. In each Nb3(OCl)5 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There is one shorter (1.82 Å) and two longer (1.94 Å) Nb–O bond length. There are one shorter (2.28 Å) and one longer (2.64 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.92 Å) and two longer (2.13 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.