Materials Data on Nb3SBr7 by Materials Project
Nb3SBr7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3SBr7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing NbSBr5 octahedra. The Nb–S bond length is 2.41 Å. There are a spread of Nb–Br bond distances ranging from 2.57–2.85 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.