NdCo3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to three equivalent Co(3) and nine equivalent Co(1) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Co(2) and twelve equivalent Co(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Nd(2), three equivalent Nd(1), one Co(3), two equivalent Co(2), and four equivalent Co(1) atoms to form CoNd5Co7 cuboctahedra that share corners with two equivalent Co(3)Nd6Co6 cuboctahedra, corners with fifteen equivalent Co(1)Nd5Co7 cuboctahedra, edges with eight equivalent Co(1)Nd5Co7 cuboctahedra, faces with three equivalent Co(3)Nd6Co6 cuboctahedra, and faces with eleven equivalent Co(1)Nd5Co7 cuboctahedra. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Co(1) atoms. In the third Co site, Co(3) is bonded to six equivalent Nd(1) and six equivalent Co(1) atoms to form CoNd6Co6 cuboctahedra that share corners with twelve equivalent Co(1)Nd5Co7 cuboctahedra, edges with six equivalent Co(3)Nd6Co6 cuboctahedra, and faces with eighteen equivalent Co(1)Nd5Co7 cuboctahedra.
NdCo3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to three equivalent Co(3) and nine equivalent Co(1) atoms. All Nd(1)-Co(3) bond lengths are 3.01 Å. There are six shorter (2.95 Å) and three longer (3.20 Å) Nd(1)-Co(1) bond lengths. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Co(2) and twelve equivalent Co(1) atoms. All Nd(2)-Co(2) bond lengths are 2.94 Å. All Nd(2)-Co(1) bond lengths are 3.22 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Nd(2), three equivalent Nd(1), one Co(3), two equivalent Co(2), and four equivalent Co(1) atoms to form CoNd5Co7 cuboctahedra that share corners with two equivalent Co(3)Nd6Co6 cuboctahedra, corners with fifteen equivalent Co(1)Nd5Co7 cuboctahedra, edges with eight equivalent Co(1)Nd5Co7 cuboctahedra, faces with three equivalent Co(3)Nd6Co6 cuboctahedra, and faces with eleven equivalent Co(1)Nd5Co7 cuboctahedra. The Co(1)-Co(3) bond length is 2.61 Å. There is one shorter (2.44 Å) and one longer (2.48 Å) Co(1)-Co(2) bond length. There are two shorter (2.52 Å) and two longer (2.56 Å) Co(1)-Co(1) bond lengths. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Co(1) atoms. In the third Co site, Co(3) is bonded to six equivalent Nd(1) and six equivalent Co(1) atoms to form CoNd6Co6 cuboctahedra that share corners with twelve equivalent Co(1)Nd5Co7 cuboctahedra, edges with six equivalent Co(3)Nd6Co6 cuboctahedra, and faces with eighteen equivalent Co(1)Nd5Co7 cuboctahedra.