Materials Data on NbI4 by Materials Project
NbI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four NbI4 ribbons oriented in the (1, 0, 0) direction. Nb4+ is bonded to six I1- atoms to form edge-sharing NbI6 octahedra. There are a spread of Nb–I bond distances ranging from 2.73–2.93 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Nb4+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Nb4+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.