NdNiGa3 crystallizes in the tetragonal I-4m2 space group. Nd(1) is bonded in a 16-coordinate geometry to four equivalent Ni(1), four equivalent Ga(2), and eight equivalent Ga(1) atoms. Ni(1) is bonded to four equivalent Nd(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted NiNd4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra, corners with twelve equivalent Ni(1)Nd4Ga8 cuboctahedra, edges with two equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra, faces with four equivalent Ni(1)Nd4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Ni(1), one Ga(1), and two equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded to four equivalent Nd(1), four equivalent Ni(1), and four equivalent Ga(1) atoms to form GaNd4Ga4Ni4 cuboctahedra that share corners with four equivalent Ni(1)Nd4Ga8 cuboctahedra, corners with twelve equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra, edges with two equivalent Ni(1)Nd4Ga8 cuboctahedra, faces with four equivalent Ni(1)Nd4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra.
NdNiGa3 crystallizes in the tetragonal I-4m2 space group. Nd(1) is bonded in a 16-coordinate geometry to four equivalent Ni(1), four equivalent Ga(2), and eight equivalent Ga(1) atoms. All Nd(1)-Ni(1) bond lengths are 3.38 Å. All Nd(1)-Ga(2) bond lengths are 3.38 Å. All Nd(1)-Ga(1) bond lengths are 3.20 Å. Ni(1) is bonded to four equivalent Nd(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted NiNd4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra, corners with twelve equivalent Ni(1)Nd4Ga8 cuboctahedra, edges with two equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra, faces with four equivalent Ni(1)Nd4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra. All Ni(1)-Ga(1) bond lengths are 2.50 Å. All Ni(1)-Ga(2) bond lengths are 2.94 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Ni(1), one Ga(1), and two equivalent Ga(2) atoms. The Ga(1)-Ga(1) bond length is 2.54 Å. Both Ga(1)-Ga(2) bond lengths are 2.50 Å. In the second Ga site, Ga(2) is bonded to four equivalent Nd(1), four equivalent Ni(1), and four equivalent Ga(1) atoms to form GaNd4Ga4Ni4 cuboctahedra that share corners with four equivalent Ni(1)Nd4Ga8 cuboctahedra, corners with twelve equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra, edges with two equivalent Ni(1)Nd4Ga8 cuboctahedra, faces with four equivalent Ni(1)Nd4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Nd4Ga4Ni4 cuboctahedra.