Materials Data on Nb3TeI7 by Materials Project
Nb3TeI7 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Nb3TeI7 sheets oriented in the (0, 0, 1) direction. Nb3+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.77–3.06 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.