Materials Data on Nb3ClO7 by Materials Project

Abstract

Nb3O7Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Nb–O bond distances ranging from 1.83–2.27 Å. The Nb–Cl bond length is 2.65 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.82–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb5+ atoms.