Materials Data on TaB4 by Materials Project
TaB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to fourteen B atoms. There are twelve shorter (2.45 Å) and two longer (2.54 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded to twelve equivalent B atoms to form face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.47 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to one Ta and seven B atoms. There is one shorter (1.70 Å) and six longer (1.96 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Ta and five B atoms. There is one shorter (1.74 Å) and two longer (1.79 Å) B–B bond length.