ScNiGa5 crystallizes in the tetragonal P4/mmm space group. Sc(1) is bonded to four equivalent Ga(2) and eight Ga(1,1) atoms to form ScGa12 cuboctahedra that share corners with four equivalent Sc(1)Ga12 cuboctahedra, faces with four equivalent Sc(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Sc4Ga8 cuboctahedra. Ni(1) is bonded in a body-centered cubic geometry to eight Ga(1,1) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Sc(1); two equivalent Ni(1); two equivalent Ga(2); and five Ga(1,1) atoms. In the second Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Sc(1); two equivalent Ni(1); two equivalent Ga(2); and five Ga(1,1) atoms. In the third Ga site, Ga(2) is bonded to four equivalent Sc(1) and eight Ga(1,1) atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Sc4Ga8 cuboctahedra, faces with four equivalent Sc(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Sc4Ga8 cuboctahedra.
ScNiGa5 crystallizes in the tetragonal P4/mmm space group. Sc(1) is bonded to four equivalent Ga(2) and eight Ga(1,1) atoms to form ScGa12 cuboctahedra that share corners with four equivalent Sc(1)Ga12 cuboctahedra, faces with four equivalent Sc(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Sc4Ga8 cuboctahedra. All Sc(1)-Ga(2) bond lengths are 2.93 Å. All Sc(1)-Ga(1,1) bond lengths are 2.85 Å. Ni(1) is bonded in a body-centered cubic geometry to eight Ga(1,1) atoms. All Ni(1)-Ga(1,1) bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Sc(1); two equivalent Ni(1); two equivalent Ga(2); and five Ga(1,1) atoms. Both Ga(1)-Ga(2) bond lengths are 2.85 Å. There is one shorter (2.60 Å) and four longer (2.93 Å) Ga(1)-Ga(1,1) bond lengths. In the second Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Sc(1); two equivalent Ni(1); two equivalent Ga(2); and five Ga(1,1) atoms. Both Ga(1)-Ga(2) bond lengths are 2.85 Å. The Ga(1)-Ga(1) bond length is 2.60 Å. In the third Ga site, Ga(2) is bonded to four equivalent Sc(1) and eight Ga(1,1) atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Sc4Ga8 cuboctahedra, faces with four equivalent Sc(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Sc4Ga8 cuboctahedra.