Materials Data on V(BS2)2 by Materials Project

Abstract

V(BS2)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V(BS2)2 sheet oriented in the (0, 0, 1) direction. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with eight equivalent BS5 trigonal bipyramids, edges with two equivalent VS6 octahedra, and faces with two equivalent BS5 trigonal bipyramids. There are four shorter (2.37 Å) and two longer (2.45 Å) V–S bond lengths. B3+ is bonded to five S2- atoms to form distorted BS5 trigonal bipyramids that share corners with four equivalent VS6 octahedra, edges with four equivalent BS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of B–S bond distances ranging from 2.00–2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one V2+ and three equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two equivalent B3+ atoms.