Materials Data on ZrNi3 by Materials Project

Abstract

Ni3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with six equivalent ZrNi12 cuboctahedra, corners with twelve equivalent NiZr4Ni8 cuboctahedra, edges with eighteen NiZr4Ni8 cuboctahedra, faces with eight equivalent ZrNi12 cuboctahedra, and faces with twelve NiZr4Ni8 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.70 Å) Zr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent ZrNi12 cuboctahedra, corners with fourteen equivalent NiZr4Ni8 cuboctahedra, edges with six equivalent ZrNi12 cuboctahedra, edges with twelve NiZr4Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with sixteen NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.83 Å. In the second Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent ZrNi12 cuboctahedra, corners with fourteen NiZr4Ni8 cuboctahedra, edges with six equivalent ZrNi12 cuboctahedra, edges with twelve NiZr4Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with sixteen NiZr4Ni8 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.83 Å) Ni–Ni bond lengths.