Materials Data on B4W by Materials Project

Abstract

WB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing WB12 cuboctahedra. All W–B bond lengths are 2.43 Å. In the second W6+ site, W6+ is bonded in a 12-coordinate geometry to fourteen B+1.50- atoms. There are two shorter (2.39 Å) and twelve longer (2.40 Å) W–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to one W6+ and seven B+1.50- atoms. There is one shorter (1.70 Å) and six longer (1.94 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four W6+ and five B+1.50- atoms. There is one shorter (1.75 Å) and two longer (1.81 Å) B–B bond length.