Materials Data on Nb6AlSb by Materials Project
Nb6AlSb crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.63–3.22 Å. Both Nb–Al bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sb atoms. Both Nb–Nb bond lengths are 3.22 Å. Both Nb–Al bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sb atoms. Both Nb–Al bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent SbNb12 cuboctahedra. Sb is bonded to twelve Nb atoms to form SbNb12 cuboctahedra that share edges with six equivalent SbNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra.