Materials Data on NaNbCl6 by Materials Project

Abstract

NaNbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaNbCl6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.85–3.03 Å. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.30–2.51 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Nb5+ atom. 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 distorted T-shaped geometry to two equivalent Na1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.