Nb3In crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), and four equivalent In(1) atoms. In the second Nb site, Nb(2) is bonded in a distorted body-centered cubic geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms. In(1) is bonded in a 12-coordinate geometry to eight equivalent Nb(1) and four equivalent In(1) atoms.
Nb3In crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), and four equivalent In(1) atoms. Both Nb(1)-Nb(2) bond lengths are 2.88 Å. All Nb(1)-Nb(1) bond lengths are 2.90 Å. There are two shorter (2.98 Å) and two longer (3.36 Å) Nb(1)-In(1) bond lengths. In the second Nb site, Nb(2) is bonded in a distorted body-centered cubic geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms. All Nb(2)-Nb(2) bond lengths are 2.90 Å. In(1) is bonded in a 12-coordinate geometry to eight equivalent Nb(1) and four equivalent In(1) atoms. All In(1)-In(1) bond lengths are 2.90 Å.