Nb5Ga4 crystallizes in the hexagonal P6_3/mcm 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(1) and six equivalent Ga(2) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent Ga(1) and five equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to six equivalent Nb(2) atoms to form distorted face-sharing GaNb6 octahedra. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to four equivalent Nb(1) and five equivalent Nb(2) atoms.
Nb5Ga4 crystallizes in the hexagonal P6_3/mcm 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(1) and six equivalent Ga(2) atoms. Both Nb(1)-Nb(1) bond lengths are 2.73 Å. All Nb(1)-Ga(2) bond lengths are 2.83 Å. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent Ga(1) and five equivalent Ga(2) atoms. Both Nb(2)-Ga(1) bond lengths are 2.62 Å. There are a spread of Nb(2)-Ga(2) bond distances ranging from 2.68-2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to six equivalent Nb(2) atoms to form distorted face-sharing GaNb6 octahedra. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to four equivalent Nb(1) and five equivalent Nb(2) atoms.