Materials Data on V4S9Br4 by Materials Project

Abstract

V4S9Br4 crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and two V4S9 clusters. In each V4S9 cluster, V4+ is bonded to five S2- atoms to form a mixture of face and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.36–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent V4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent V4+ atoms.