Materials Data on NbSeI3 by Materials Project
NbSeI3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NbSeI3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five I1- atoms to form a mixture of distorted face and edge-sharing NbSe2I5 pentagonal bipyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Nb–Se bond lengths. There are a spread of Nb–I bond distances ranging from 2.78–3.00 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms.