DOE OSTI2020
Ni43(B4Ge)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seventeen inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two B atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two B atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. 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 2.49 Å. Both Ni–B bond lengths are 2.08 Å. In the fourth 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 2.50 Å. Both Ni–B bond lengths are 2.08 Å. In the fifth 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 2.49 Å. Both Ni–B bond lengths are 2.08 Å. In the sixth 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 2.50 Å. Both Ni–B bond lengths are 2.08 Å. In the seventh Ni site, Ni is bonded in a cuboctahedral geometry to twelve Ni atoms. 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 distorted trigonal non-coplanar geometry to one Ni and three B atoms. The Ni–Ni bond length is 2.39 Å. All Ni–B bond lengths are 2.08 Å. In the tenth Ni site, Ni is bonded to three B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. There are two shorter (2.09 Å) and one longer (2.10 Å) Ni–B bond lengths. The Ni–Ge bond length is 2.38 Å. In the eleventh Ni site, Ni is bonded to three equivalent B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Ni and three equivalent B atoms. The Ni–Ni bond length is 2.39 Å. All Ni–B bond lengths are 2.08 Å. In the thirteenth Ni site, Ni is bonded to three B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the fourteenth Ni site, Ni is bonded to three B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the fifteenth Ni site, Ni is bonded to three equivalent B and one Ge atom to form distorted corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the sixteenth Ni site, Ni is bonded to three equivalent B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the seventeenth Ni site, Ni is bonded in a distorted tetrahedral geometry to four Ni atoms. There are four 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. In the third B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the fourth B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted tetrahedral geometry to four Ni atoms. In the second Ge site, Ge is bonded in a distorted tetrahedral geometry to four Ni atoms.