Materials Data on Ta5Ga3B by Materials Project

Abstract

Ta5Ga3B crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to five equivalent Ga and two equivalent B atoms. There are a spread of Ta–Ga bond distances ranging from 2.72–2.94 Å. Both Ta–B bond lengths are 2.32 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six equivalent Ga atoms. Both Ta–Ta bond lengths are 2.68 Å. All Ta–Ga bond lengths are 2.73 Å. Ga is bonded in a 9-coordinate geometry to nine Ta atoms. B is bonded to six equivalent Ta atoms to form face-sharing BTa6 octahedra.