Materials Data on NbSeCl3 by Materials Project
NbSeCl3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbSeCl3 ribbon oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five Cl1- atoms to form a mixture of distorted edge and face-sharing NbSe2Cl5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.70 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.37–2.62 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.