NbV2Al crystallizes in the orthorhombic Cmm2 space group. Nb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Nb(1), two equivalent V(1), and two equivalent Al(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent V(2), and four equivalent V(1) atoms. In the second V site, V(2) is bonded in a 8-coordinate geometry to two equivalent V(1), four equivalent V(2), and two equivalent Al(1) atoms. Al(1) is bonded in a distorted body-centered cubic geometry to two equivalent Nb(1), two equivalent V(2), and four equivalent Al(1) atoms.
NbV2Al crystallizes in the orthorhombic Cmm2 space group. Nb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Nb(1), two equivalent V(1), and two equivalent Al(1) atoms. All Nb(1)-Nb(1) bond lengths are 2.73 Å. Both Nb(1)-V(1) bond lengths are 2.81 Å. Both Nb(1)-Al(1) bond lengths are 2.84 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent V(2), and four equivalent V(1) atoms. Both V(1)-V(2) bond lengths are 2.49 Å. All V(1)-V(1) bond lengths are 2.73 Å. In the second V site, V(2) is bonded in a 8-coordinate geometry to two equivalent V(1), four equivalent V(2), and two equivalent Al(1) atoms. All V(2)-V(2) bond lengths are 2.73 Å. Both V(2)-Al(1) bond lengths are 2.65 Å. Al(1) is bonded in a distorted body-centered cubic geometry to two equivalent Nb(1), two equivalent V(2), and four equivalent Al(1) atoms. All Al(1)-Al(1) bond lengths are 2.73 Å.