Materials Data on Nb3Br8 by Materials Project
Nb3Br8 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Nb3Br8 sheets oriented in the (0, 0, 1) direction. Nb+2.67+ is bonded to six Br1- atoms to form distorted edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.59–2.84 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ atoms.