Materials Data on Ni3Sn by Materials Project

Abstract

Ni3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn 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 Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn4 cuboctahedra, edges with six equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn4 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with sixteen NiNi8Sn4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.76 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.64 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, corners with ten NiNi8Sn4 cuboctahedra, edges with eighteen NiNi8Sn4 cuboctahedra, faces with six equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ni–Sn bond lengths. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with two equivalent SnNi12 cuboctahedra, corners with sixteen NiNi8Sn4 cuboctahedra, edges with six equivalent SnNi12 cuboctahedra, edges with twelve equivalent NiNi8Sn4 cuboctahedra, faces with six equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra.