Materials Data on Nb3Cl5O2 by Materials Project

Abstract

Nb3O2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.05 Å) and one longer (2.17 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.43–2.64 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing NbCl4O2 octahedra. Both Nb–O bond lengths are 2.04 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.63 Å. O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.