Materials Data on Nb3N2Cl7O5 by Materials Project

Abstract

Nb3O5Cl7N2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight ammonia molecules and two Nb3O5Cl7 sheets oriented in the (1, 0, 0) direction. In each Nb3O5Cl7 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.01 Å. There are a spread of Nb–Cl bond distances ranging from 2.36–2.80 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.88 Å) and two longer (2.17 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.