Materials Data on NbI3O by Materials Project
NbOI3 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two NbOI3 ribbons oriented in the (0, 1, 0) direction. Nb5+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. There are one shorter (1.83 Å) and one longer (2.18 Å) Nb–O bond lengths. There are a spread of Nb–I bond distances ranging from 2.68–2.95 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom.