NdFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Cu(1), and four equivalent Cu(2) atoms. In the second Nd site, Nd(2) is bonded in a 12-coordinate geometry to one Fe(1), two equivalent Fe(3), four equivalent Fe(2), two equivalent Cu(2), and three equivalent Cu(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(2), four equivalent Nd(1), two equivalent Cu(1), and four equivalent Cu(2) atoms to form FeNd6Cu6 cuboctahedra that share corners with two equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Fe(1)Nd6Cu6 cuboctahedra, corners with four equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, corners with eight equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, edges with two equivalent Fe(1)Nd6Cu6 cuboctahedra, edges with four equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, faces with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, faces with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, and faces with eight equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Nd(1), four equivalent Nd(2), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Cu(1) atoms to form FeNd6Fe4Cu2 cuboctahedra that share corners with four equivalent Fe(1)Nd6Cu6 cuboctahedra, corners with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, corners with six equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, edges with two equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, edges with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, faces with two equivalent Fe(1)Nd6Cu6 cuboctahedra, faces with two equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, faces with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, faces with four equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, and faces with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), four equivalent Nd(2), four equivalent Fe(2), and two equivalent Cu(1) atoms to form FeNd6Fe4Cu2 cuboctahedra that share corners with two equivalent Fe(1)Nd6Cu6 cuboctahedra, corners with four equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, corners with eight equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, edges with two equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, edges with four equivalent Fe(1)Nd6Cu6 cuboctahedra, faces with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, faces with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, and faces with eight equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Nd(1), three equivalent Nd(2), one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Cu(2) atoms to form CuNd6Fe4Cu2 cuboctahedra that share corners with two equivalent Fe(1)Nd6Cu6 cuboctahedra, corners with two equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, edges with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, faces with two equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, faces with three equivalent Fe(1)Nd6Cu6 cuboctahedra, faces with three equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, faces with six equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, and faces with six equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra. In the second Cu site, Cu(2) is bonded to two equivalent Nd(2), four equivalent Nd(1), two equivalent Fe(1), two equivalent Cu(1), and two equivalent Cu(2) atoms to form CuNd6Fe2Cu4 cuboctahedra that share corners with four equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, corners with four equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, corners with six equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, edges with two equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, edges with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, faces with two equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, faces with two equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, faces with four equivalent Fe(1)Nd6Cu6 cuboctahedra, faces with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, and faces with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra.
NdFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Cu(1), and four equivalent Cu(2) atoms. The Nd(1)-Fe(3) bond length is 3.17 Å. Both Nd(1)-Fe(1) bond lengths are 3.05 Å. Both Nd(1)-Fe(2) bond lengths are 3.14 Å. There are two shorter (3.04 Å) and one longer (3.14 Å) Nd(1)-Cu(1) bond length. All Nd(1)-Cu(2) bond lengths are 3.09 Å. In the second Nd site, Nd(2) is bonded in a 12-coordinate geometry to one Fe(1), two equivalent Fe(3), four equivalent Fe(2), two equivalent Cu(2), and three equivalent Cu(1) atoms. The Nd(2)-Fe(1) bond length is 3.16 Å. Both Nd(2)-Fe(3) bond lengths are 3.05 Å. All Nd(2)-Fe(2) bond lengths are 3.10 Å. Both Nd(2)-Cu(2) bond lengths are 3.15 Å. All Nd(2)-Cu(1) bond lengths are 3.07 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(2), four equivalent Nd(1), two equivalent Cu(1), and four equivalent Cu(2) atoms to form FeNd6Cu6 cuboctahedra that share corners with two equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Fe(1)Nd6Cu6 cuboctahedra, corners with four equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, corners with eight equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, edges with two equivalent Fe(1)Nd6Cu6 cuboctahedra, edges with four equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, faces with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, faces with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, and faces with eight equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra. Both Fe(1)-Cu(1) bond lengths are 2.66 Å. There are two shorter (2.59 Å) and two longer (2.68 Å) Fe(1)-Cu(2) bond lengths. In the second Fe site, Fe(2) is bonded to two equivalent Nd(1), four equivalent Nd(2), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Cu(1) atoms to form FeNd6Fe4Cu2 cuboctahedra that share corners with four equivalent Fe(1)Nd6Cu6 cuboctahedra, corners with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, corners with six equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, edges with two equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, edges with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, faces with two equivalent Fe(1)Nd6Cu6 cuboctahedra, faces with two equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, faces with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, faces with four equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, and faces with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra. There is one shorter (2.54 Å) and one longer (2.61 Å) Fe(2)-Fe(2) bond length. There is one shorter (2.63 Å) and one longer (2.64 Å) Fe(2)-Fe(3) bond length. Both Fe(2)-Cu(1) bond lengths are 2.65 Å. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), four equivalent Nd(2), four equivalent Fe(2), and two equivalent Cu(1) atoms to form FeNd6Fe4Cu2 cuboctahedra that share corners with two equivalent Fe(1)Nd6Cu6 cuboctahedra, corners with four equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, corners with eight equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, edges with two equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, edges with four equivalent Fe(1)Nd6Cu6 cuboctahedra, faces with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, faces with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, and faces with eight equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra. Both Fe(3)-Cu(1) bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Nd(1), three equivalent Nd(2), one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Cu(2) atoms to form CuNd6Fe4Cu2 cuboctahedra that share corners with two equivalent Fe(1)Nd6Cu6 cuboctahedra, corners with two equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, edges with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, faces with two equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, faces with three equivalent Fe(1)Nd6Cu6 cuboctahedra, faces with three equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, faces with six equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, and faces with six equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra. Both Cu(1)-Cu(2) bond lengths are 2.66 Å. In the second Cu site, Cu(2) is bonded to two equivalent Nd(2), four equivalent Nd(1), two equivalent Fe(1), two equivalent Cu(1), and two equivalent Cu(2) atoms to form CuNd6Fe2Cu4 cuboctahedra that share corners with four equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, corners with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, corners with four equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra, corners with six equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, edges with two equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, edges with four equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, faces with two equivalent Fe(2)Nd6Fe4Cu2 cuboctahedra, faces with two equivalent Fe(3)Nd6Fe4Cu2 cuboctahedra, faces with four equivalent Fe(1)Nd6Cu6 cuboctahedra, faces with four equivalent Cu(2)Nd6Fe2Cu4 cuboctahedra, and faces with six equivalent Cu(1)Nd6Fe4Cu2 cuboctahedra. There is one shorter (2.53 Å) and one longer (2.62 Å) Cu(2)-Cu(2) bond length.