Materials Data on HfTa5B4 by Materials Project

Abstract

HfTa5B4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Hf is bonded in a distorted square co-planar geometry to four equivalent B atoms. All Hf–B bond lengths are 2.56 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent B atoms. There are a spread of Ta–B bond distances ranging from 2.45–2.55 Å. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent B atoms. All Ta–B bond lengths are 2.55 Å. B is bonded in a 9-coordinate geometry to one Hf, seven Ta, and one B atom. The B–B bond length is 1.88 Å.