Materials Data on Nb(SBr)2 by Materials Project

Abstract

Nb(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb(SBr)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four S+1.50- and four equivalent Br1- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are two shorter (2.75 Å) and two longer (2.79 Å) Nb–Br bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. The S–S bond length is 2.01 Å. In the second S+1.50- site, S+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.