Materials Data on Nb6AlGa by Materials Project

Abstract

Nb6GaAl crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. Both Nb–Nb bond lengths are 3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.