Materials Data on Nb2Al by Materials Project

Nb2Al is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 9-coordinate geometry to nine Nb and six Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.77–3.31 Å. There are two shorter (2.98 Å) and four longer (3.07 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.65–3.21 Å. There are a spread of Nb–Al bond distances ranging from 2.80–2.84 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to nine Nb and five Al atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are a spread of Nb–Al bond distances ranging from 2.88–2.92 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Nb and four equivalent Al atoms to form AlNb8Al4 cuboctahedra that share corners with sixteen equivalent AlNb10Al2 cuboctahedra, edges with two equivalent AlNb8Al4 cuboctahedra, and faces with four equivalent AlNb10Al2 cuboctahedra. All Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to ten Nb and two Al atoms to form AlNb10Al2 cuboctahedra that share corners with eleven AlNb8Al4 cuboctahedra, edges with three equivalent AlNb10Al2 cuboctahedra, and faces with seven AlNb8Al4 cuboctahedra. The Al–Al bond length is 2.75 Å.