Materials Data on Ta2Al by Materials Project

Abstract

Ta2Al is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to nine Ta and six Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.75–3.30 Å. There are two shorter (2.98 Å) and four longer (3.08 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two Ta and four equivalent Al atoms. The Ta–Ta bond length is 2.67 Å. There are a spread of Ta–Al bond distances ranging from 2.78–2.84 Å. In the third Ta site, Ta is bonded in a 7-coordinate geometry to five Ta and five Al atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.87–2.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Ta and four equivalent Al atoms to form AlTa8Al4 cuboctahedra that share corners with sixteen equivalent AlTa10Al2 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with four equivalent AlTa10Al2 cuboctahedra. All Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded to ten Ta and two Al atoms to form AlTa10Al2 cuboctahedra that share corners with eleven AlTa8Al4 cuboctahedra, edges with three equivalent AlTa10Al2 cuboctahedra, and faces with seven AlTa8Al4 cuboctahedra. The Al–Al bond length is 2.77 Å.