NbCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. In the second Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. In the fourth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. In the fifth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Co(2), and three equivalent Co(3) atoms to form a mixture of face, corner, and edge-sharing CoNb6Co6 cuboctahedra. In the second Co site, Co(2) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Co(1); and four equivalent Co(2) atoms to form a mixture of face, corner, and edge-sharing CoNb6Co6 cuboctahedra. In the third Co site, Co(3) is bonded to two equivalent Nb(1); four Nb(2,2); two equivalent Co(1); and four equivalent Co(3) atoms to form a mixture of face, corner, and edge-sharing CoNb6Co6 cuboctahedra.
NbCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. The Nb(1)-Nb(1) bond length is 2.97 Å. All Nb(1)-Nb(2) bond lengths are 2.94 Å. All Nb(1)-Co(1) bond lengths are 2.81 Å. All Nb(1)-Co(3) bond lengths are 2.82 Å. All Nb(1)-Co(2) bond lengths are 2.82 Å. In the second Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. All Nb(1)-Nb(2) bond lengths are 2.94 Å. All Nb(1)-Co(1) bond lengths are 2.81 Å. All Nb(1)-Co(3) bond lengths are 2.82 Å. All Nb(1)-Co(2) bond lengths are 2.82 Å. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. The Nb(2)-Nb(2) bond length is 2.96 Å. All Nb(2)-Co(1) bond lengths are 2.82 Å. All Nb(2)-Co(2) bond lengths are 2.83 Å. All Nb(2)-Co(3) bond lengths are 2.82 Å. In the fourth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. The Nb(2)-Nb(2) bond length is 2.96 Å. All Nb(2)-Co(1) bond lengths are 2.82 Å. All Nb(2)-Co(2) bond lengths are 2.83 Å. All Nb(2)-Co(3) bond lengths are 2.82 Å. In the fifth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. All Nb(2)-Nb(1) bond lengths are 2.94 Å. All Nb(2)-Co(1) bond lengths are 2.82 Å. All Nb(2)-Co(2) bond lengths are 2.83 Å. All Nb(2)-Co(3) bond lengths are 2.82 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Co(2), and three equivalent Co(3) atoms to form a mixture of face, corner, and edge-sharing CoNb6Co6 cuboctahedra. All Co(1)-Co(2) bond lengths are 2.40 Å. All Co(1)-Co(3) bond lengths are 2.44 Å. In the second Co site, Co(2) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Co(1); and four equivalent Co(2) atoms to form a mixture of face, corner, and edge-sharing CoNb6Co6 cuboctahedra. All Co(2)-Co(2) bond lengths are 2.40 Å. In the third Co site, Co(3) is bonded to two equivalent Nb(1); four Nb(2,2); two equivalent Co(1); and four equivalent Co(3) atoms to form a mixture of face, corner, and edge-sharing CoNb6Co6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.42 Å) Co(3)-Co(3) bond lengths.