Nb6AlSi crystallizes in the cubic Pm-3 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 14-coordinate geometry to ten Nb(1,1,1,1); two equivalent Al(1); and two equivalent Si(1) atoms. In the second Nb site, Nb(1) is bonded in a 14-coordinate geometry to ten Nb(1,1,1); two equivalent Al(1); and two equivalent Si(1) atoms. In the third Nb site, Nb(1) is bonded in a 14-coordinate geometry to ten Nb(1,1,1,1); two equivalent Al(1); and two equivalent Si(1) atoms. In the fourth Nb site, Nb(1) is bonded in a 14-coordinate geometry to ten Nb(1,1,1); two equivalent Al(1); and two equivalent Si(1) atoms. Al(1) is bonded to twelve Nb(1,1,1,1) atoms to form AlNb12 cuboctahedra that share edges with six equivalent Al(1)Nb12 cuboctahedra and faces with eight equivalent Si(1)Nb12 cuboctahedra. Si(1) is bonded to twelve Nb(1,1,1,1) atoms to form SiNb12 cuboctahedra that share edges with six equivalent Si(1)Nb12 cuboctahedra and faces with eight equivalent Al(1)Nb12 cuboctahedra.
Nb6AlSi crystallizes in the cubic Pm-3 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 14-coordinate geometry to ten Nb(1,1,1,1); two equivalent Al(1); and two equivalent Si(1) atoms. There are a spread of Nb(1)-Nb(1,1,1,1) bond distances ranging from 2.55-3.17 Å. Both Nb(1)-Al(1) bond lengths are 2.90 Å. Both Nb(1)-Si(1) bond lengths are 2.88 Å. In the second Nb site, Nb(1) is bonded in a 14-coordinate geometry to ten Nb(1,1,1); two equivalent Al(1); and two equivalent Si(1) atoms. There are a spread of Nb(1)-Nb(1,1) bond distances ranging from 2.55-3.17 Å. Both Nb(1)-Al(1) bond lengths are 2.90 Å. Both Nb(1)-Si(1) bond lengths are 2.88 Å. In the third Nb site, Nb(1) is bonded in a 14-coordinate geometry to ten Nb(1,1,1,1); two equivalent Al(1); and two equivalent Si(1) atoms. All Nb(1)-Nb(1,1) bond lengths are 3.17 Å. Both Nb(1)-Al(1) bond lengths are 2.90 Å. Both Nb(1)-Si(1) bond lengths are 2.88 Å. In the fourth Nb site, Nb(1) is bonded in a 14-coordinate geometry to ten Nb(1,1,1); two equivalent Al(1); and two equivalent Si(1) atoms. Both Nb(1)-Al(1) bond lengths are 2.90 Å. Both Nb(1)-Si(1) bond lengths are 2.88 Å. Al(1) is bonded to twelve Nb(1,1,1,1) atoms to form AlNb12 cuboctahedra that share edges with six equivalent Al(1)Nb12 cuboctahedra and faces with eight equivalent Si(1)Nb12 cuboctahedra. Si(1) is bonded to twelve Nb(1,1,1,1) atoms to form SiNb12 cuboctahedra that share edges with six equivalent Si(1)Nb12 cuboctahedra and faces with eight equivalent Al(1)Nb12 cuboctahedra.