NbMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P-6m2 space group. There are four 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 Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(1) 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 Mn(2), three equivalent Mn(3), and six equivalent Mn(1) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Mn(3); and four equivalent Mn(1) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Mn(3); and four equivalent Mn(2) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. In the third Mn site, Mn(3) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Mn(1), and three equivalent Mn(2) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra.
NbMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P-6m2 space group. There are four 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 Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. The Nb(1)-Nb(1) bond length is 2.97 Å. All Nb(1)-Nb(2) bond lengths are 3.09 Å. All Nb(1)-Mn(1) bond lengths are 2.87 Å. All Nb(1)-Mn(3) bond lengths are 2.98 Å. All Nb(1)-Mn(2) bond lengths are 2.95 Å. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(1) atoms. The Nb(2)-Nb(2) bond length is 3.06 Å. All Nb(2)-Nb(1) bond lengths are 3.09 Å. All Nb(2)-Mn(2) bond lengths are 2.83 Å. All Nb(2)-Mn(3) bond lengths are 2.97 Å. All Nb(2)-Mn(1) bond lengths are 2.97 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 Mn(2), three equivalent Mn(3), and six equivalent Mn(1) atoms. All Nb(2)-Mn(2) bond lengths are 2.83 Å. All Nb(2)-Mn(3) bond lengths are 2.97 Å. All Nb(2)-Mn(1) bond lengths are 2.97 Å. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. All Nb(1)-Mn(1) bond lengths are 2.87 Å. All Nb(1)-Mn(3) bond lengths are 2.98 Å. All Nb(1)-Mn(2) bond lengths are 2.95 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Mn(3); and four equivalent Mn(1) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. Both Mn(1)-Mn(3) bond lengths are 2.49 Å. There are two shorter (2.49 Å) and two longer (2.60 Å) Mn(1)-Mn(1) bond lengths. In the second Mn site, Mn(2) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Mn(3); and four equivalent Mn(2) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. Both Mn(2)-Mn(3) bond lengths are 2.48 Å. There are two shorter (2.50 Å) and two longer (2.59 Å) Mn(2)-Mn(2) bond lengths. In the third Mn site, Mn(3) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Mn(1), and three equivalent Mn(2) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra.