Materials Data on Nb6AlSi by Materials Project

Abstract

Nb6AlSi 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 Si atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.17 Å. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Si bond lengths are 2.88 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Si atoms. Both Nb–Nb bond lengths are 3.17 Å. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Si bond lengths are 2.88 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Si atoms. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Si bond lengths are 2.88 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 SiNb12 cuboctahedra. Si is bonded to twelve Nb atoms to form SiNb12 cuboctahedra that share edges with six equivalent SiNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra.