Materials Data on ReB4 by Materials Project
ReB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are two shorter (2.25 Å) and twelve longer (2.38 Å) Re–B bond lengths. In the second Re6+ site, Re6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing ReB12 cuboctahedra. All Re–B bond lengths are 2.40 Å. 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 Re6+ and seven B+1.50- atoms. There is one shorter (1.69 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 Re6+ and five B+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) B–B bond length.