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Synthesis of the Candidate Topological Compound Ni 3 Pb 2

Spin-orbit coupling enables the realization of topologically nontrivial ground states. As spin-orbit coupling increases with increasing atomic number, compounds featuring heavy elements, such as lead, offer a pathway toward creating new topologically nontrivial materials. Here, by employing a high-pressure flux synthesis method, we synthesized single crystals of Ni 3 Pb 2 , the first structurally characterized bulk binary phase in the Ni-Pb system. Combining experimental and theoretical techniques, we examined structure and bonding in Ni 3 Pb 2 , revealing the impact of chemical substitutions on electronic structure features of importance for controlling topological behavior. From these results, we determined that Ni 3 Pb 2 completes a series of structurally related transition-metal-heavy main group intermetallic materials that exhibit diverse electronic structures, opening a platform for synthetically tunable topologically nontrivial materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Materials Data on NiPb by Materials Project

PbNi1 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six equivalent Pb atoms. Both Ni–Ni bond lengths are 2.59 Å. All Ni–Pb bond lengths are 2.73 Å. Pb is bonded in a 6-coordinate geometry to six equivalent Ni atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ni3Pb by Materials Project

Ni3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to eight equivalent Ni and four equivalent Pb atoms to form distorted NiNi8Pb4 cuboctahedra that share corners with twelve equivalent NiNi8Pb4 cuboctahedra, edges with eight equivalent PbNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pb4 cuboctahedra, faces with four equivalent PbNi12 cuboctahedra, and faces with fourteen equivalent NiNi8Pb4 cuboctahedra. All Ni–Ni bond lengths are 2.69 Å. All Ni–Pb bond lengths are 2.69 Å. Pb is bonded to twelve equivalent Ni atoms to form PbNi12 cuboctahedra that share corners with twelve equivalent PbNi12 cuboctahedra, edges with twenty-four equivalent NiNi8Pb4 cuboctahedra, faces with six equivalent PbNi12 cuboctahedra, and faces with twelve equivalent NiNi8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗