DOE OSTI2020
Nb5Ni41B12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted tetrahedral geometry to four Ni atoms. There are three shorter (2.46 Å) and one longer (2.47 Å) Nb–Ni bond lengths. In the second Nb site, Nb is bonded in a distorted tetrahedral geometry to four Ni atoms. There are one shorter (2.45 Å) and three longer (2.46 Å) Nb–Ni bond lengths. In the third Nb site, Nb is bonded in a distorted cuboctahedral geometry to twelve Ni atoms. There are six shorter (2.56 Å) and six longer (2.59 Å) Nb–Ni bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.54 Å. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Nb and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.52 Å. Both Ni–B bond lengths are 2.07 Å. In the fourth Ni site, Ni is bonded to one Nb and three B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. There are one shorter (2.11 Å) and two longer (2.12 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded to one Nb and three B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. There are two shorter (2.11 Å) and one longer (2.13 Å) Ni–B bond lengths. In the sixth Ni site, Ni is bonded to one Nb and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. All Ni–B bond lengths are 2.11 Å. In the seventh Ni site, Ni is bonded to one Nb and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the eighth Ni site, Ni is bonded in a cuboctahedral geometry to twelve Ni atoms. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to one Nb and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Ni atoms.