Nb3Bi crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to two equivalent Nb(2) and two equivalent Bi(1) atoms. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms. Bi(1) is bonded in a 4-coordinate geometry to four equivalent Nb(1) atoms.
Nb3Bi crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to two equivalent Nb(2) and two equivalent Bi(1) atoms. Both Nb(1)-Nb(2) bond lengths are 2.77 Å. Both Nb(1)-Bi(1) bond lengths are 2.99 Å. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms. All Nb(2)-Nb(2) bond lengths are 3.11 Å. Bi(1) is bonded in a 4-coordinate geometry to four equivalent Nb(1) atoms.