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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni3Hg by Materials Project

Ni3Hg 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 Hg atoms to form NiNi8Hg4 cuboctahedra that share corners with twelve equivalent NiNi8Hg4 cuboctahedra, edges with eight equivalent HgNi12 cuboctahedra, edges with sixteen equivalent NiNi8Hg4 cuboctahedra, faces with four equivalent HgNi12 cuboctahedra, and faces with fourteen equivalent NiNi8Hg4 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å. All Ni–Hg bond lengths are 2.65 Å. Hg is bonded to twelve equivalent Ni atoms to form HgNi12 cuboctahedra that share corners with twelve equivalent HgNi12 cuboctahedra, edges with twenty-four equivalent NiNi8Hg4 cuboctahedra, faces with six equivalent HgNi12 cuboctahedra, and faces with twelve equivalent NiNi8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Hg by Materials Project

Ni3Hg crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Hg atoms to form NiNi8Hg4 cuboctahedra that share corners with four equivalent HgNi12 cuboctahedra, corners with fourteen equivalent NiNi8Hg4 cuboctahedra, edges with six equivalent HgNi12 cuboctahedra, edges with twelve NiNi8Hg4 cuboctahedra, faces with four equivalent HgNi12 cuboctahedra, and faces with sixteen NiNi8Hg4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.85 Å. There are two shorter (2.67 Å) and two longer (2.69 Å) Ni–Hg bond lengths. In the second Ni site, Ni is bonded to eight Ni and four equivalent Hg atoms to form NiNi8Hg4 cuboctahedra that share corners with four equivalent HgNi12 cuboctahedra, corners with fourteen NiNi8Hg4 cuboctahedra, edges with six equivalent HgNi12 cuboctahedra, edges with twelve NiNi8Hg4 cuboctahedra, faces with four equivalent HgNi12 cuboctahedra, and faces with sixteen NiNi8Hg4 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.85 Å) Ni–Ni bond lengths. There are two shorter (2.67 Å) and two longer (2.69 Å) Ni–Hg bond lengths. Hg is bonded to twelve Ni atoms to form HgNi12 cuboctahedra that share corners with six equivalent HgNi12 cuboctahedra, corners with twelve NiNi8Hg4 cuboctahedra, edges with eighteen NiNi8Hg4 cuboctahedra, faces with eight equivalent HgNi12 cuboctahedra, and faces with twelve NiNi8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗