Materials Data on TaNi3 by Materials Project

Abstract

Ni3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent NiTa4Ni8 cuboctahedra, edges with eight equivalent TaNi12 cuboctahedra, edges with sixteen equivalent NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.61 Å) Ta–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight equivalent Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with four equivalent NiTa4Ni8 cuboctahedra, corners with eight equivalent TaNi12 cuboctahedra, edges with twenty-four NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve equivalent NiTa4Ni8 cuboctahedra, edges with eight equivalent TaNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å.