Materials Data on NbCl2O by Materials Project

Abstract

NbOCl2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOCl2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.83 Å) and one longer (2.14 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.46–2.55 Å. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.