NdCuGa3 crystallizes in the tetragonal I-4m2 space group. Nd(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Ga(2), and eight equivalent Ga(1) atoms. Cu(1) is bonded to four equivalent Nd(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted CuNd4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Nd4Ga4Cu4 cuboctahedra, corners with twelve equivalent Cu(1)Nd4Ga8 cuboctahedra, edges with two equivalent Ga(2)Nd4Ga4Cu4 cuboctahedra, faces with four equivalent Cu(1)Nd4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Nd4Ga4Cu4 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 Cu(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 Cu(1), and four equivalent Ga(1) atoms to form GaNd4Ga4Cu4 cuboctahedra that share corners with four equivalent Cu(1)Nd4Ga8 cuboctahedra, corners with twelve equivalent Ga(2)Nd4Ga4Cu4 cuboctahedra, edges with two equivalent Cu(1)Nd4Ga8 cuboctahedra, faces with four equivalent Cu(1)Nd4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Nd4Ga4Cu4 cuboctahedra.
NdCuGa3 crystallizes in the tetragonal I-4m2 space group. Nd(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Ga(2), and eight equivalent Ga(1) atoms. All Nd(1)-Cu(1) bond lengths are 3.36 Å. All Nd(1)-Ga(2) bond lengths are 3.36 Å. All Nd(1)-Ga(1) bond lengths are 3.19 Å. Cu(1) is bonded to four equivalent Nd(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted CuNd4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Nd4Ga4Cu4 cuboctahedra, corners with twelve equivalent Cu(1)Nd4Ga8 cuboctahedra, edges with two equivalent Ga(2)Nd4Ga4Cu4 cuboctahedra, faces with four equivalent Cu(1)Nd4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Nd4Ga4Cu4 cuboctahedra. All Cu(1)-Ga(1) bond lengths are 2.51 Å. All Cu(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 Cu(1), one Ga(1), and two equivalent Ga(2) atoms. The Ga(1)-Ga(1) bond length is 2.47 Å. Both Ga(1)-Ga(2) bond lengths are 2.51 Å. In the second Ga site, Ga(2) is bonded to four equivalent Nd(1), four equivalent Cu(1), and four equivalent Ga(1) atoms to form GaNd4Ga4Cu4 cuboctahedra that share corners with four equivalent Cu(1)Nd4Ga8 cuboctahedra, corners with twelve equivalent Ga(2)Nd4Ga4Cu4 cuboctahedra, edges with two equivalent Cu(1)Nd4Ga8 cuboctahedra, faces with four equivalent Cu(1)Nd4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Nd4Ga4Cu4 cuboctahedra.