Materials Data on Ni3Se by Materials Project
Ni3Se is Uranium Silicide-like structured and 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 equivalent Ni and four equivalent Se atoms to form distorted NiNi8Se4 cuboctahedra that share corners with four equivalent SeNi12 cuboctahedra, corners with fourteen NiNi8Se4 cuboctahedra, edges with six equivalent SeNi12 cuboctahedra, edges with twelve equivalent NiNi8Se4 cuboctahedra, faces with four equivalent SeNi12 cuboctahedra, and faces with sixteen NiNi8Se4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. All Ni–Se bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Se atoms to form distorted NiNi8Se4 cuboctahedra that share corners with four equivalent SeNi12 cuboctahedra, corners with fourteen NiNi8Se4 cuboctahedra, edges with six equivalent SeNi12 cuboctahedra, edges with twelve NiNi8Se4 cuboctahedra, faces with four equivalent SeNi12 cuboctahedra, and faces with sixteen NiNi8Se4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. All Ni–Se bond lengths are 2.58 Å. Se is bonded to twelve Ni atoms to form SeNi12 cuboctahedra that share corners with six equivalent SeNi12 cuboctahedra, corners with twelve NiNi8Se4 cuboctahedra, edges with eighteen NiNi8Se4 cuboctahedra, faces with eight equivalent SeNi12 cuboctahedra, and faces with twelve NiNi8Se4 cuboctahedra.