Materials Data on TcB4 by Materials Project

Abstract

TcB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc6+ sites. In the first Tc6+ site, Tc6+ is bonded in a 12-coordinate geometry to fourteen B+1.50- atoms. There are two shorter (2.38 Å) and twelve longer (2.39 Å) Tc–B bond lengths. In the second Tc6+ site, Tc6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing TcB12 cuboctahedra. All Tc–B bond lengths are 2.41 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 Tc6+ and seven B+1.50- atoms. There is one shorter (1.70 Å) and six longer (1.92 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Tc6+ and five B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.79 Å) B–B bond length.