Materials Data on Nb(Cl2O)2 by Materials Project

Abstract

Nb(OCl2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Nb(OCl2)2 ribbon oriented in the (1, 0, 0) direction. Nb is bonded in a 2-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.44–3.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nb and one Cl atom. The O–Cl bond length is 2.15 Å. In the second O site, O is bonded in a single-bond geometry to one Nb atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Nb and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Nb atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Nb and one Cl atom. The Cl–Cl bond length is 2.00 Å. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Cl atom.