Materials Data on K2NbCl6 by Materials Project

Abstract

K2NbCl6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.36 Å) and four longer (3.54 Å) K–Cl bond lengths. Nb4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.43 Å) and two longer (2.46 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb4+ atom.