Materials Data on NbTeBr3 by Materials Project
NbTeBr3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to two equivalent Te2- and five Br1- atoms. There are one shorter (2.81 Å) and one longer (2.90 Å) Nb–Te bond lengths. There are a spread of Nb–Br bond distances ranging from 2.56–2.79 Å. Te2- is bonded in a 9-coordinate geometry to two equivalent Nb5+, one Te2-, and six Br1- atoms. The Te–Te bond length is 2.70 Å. There are a spread of Te–Br bond distances ranging from 3.51–4.22 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ and one Te2- atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and three equivalent Te2- atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Te2- atoms.