Materials Data on Pr3Nb(Cl3O2)2 by Materials Project

Abstract

Pr3NbO4Cl6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Pr–O bond lengths are 2.39 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.08 Å. Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There is three shorter (1.92 Å) and two longer (2.00 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.