Materials Data on NbTe2 by Materials Project
NbTe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NbTe2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 octahedra. There are four shorter (2.85 Å) and two longer (2.92 Å) Nb–Te bond lengths. In the second Nb4+ site, Nb4+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.70–2.94 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb4+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.