Materials Data on NbTeI3 by Materials Project
NbTeI3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and five I1- atoms to form a mixture of distorted edge and face-sharing NbTe2I5 pentagonal bipyramids. There are one shorter (2.80 Å) and one longer (2.90 Å) Nb–Te bond lengths. There are a spread of Nb–I bond distances ranging from 2.80–3.00 Å. Te2- is bonded in a 9-coordinate geometry to two equivalent Nb5+, one Te2-, and six I1- atoms. The Te–Te bond length is 2.72 Å. There are a spread of Te–I bond distances ranging from 3.64–4.49 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ and one Te2- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb5+ and three equivalent Te2- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Te2- atoms.