Materials Data on TaNi6Mo by Materials Project

Abstract

TaMoNi6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.55–2.63 Å. Mo is bonded to twelve Ni atoms to form MoNi12 cuboctahedra that share corners with two equivalent MoNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.55–2.61 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent TaNi12 cuboctahedra, corners with ten NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are two shorter (2.56 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent MoNi12 cuboctahedra, corners with ten NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.68 Å. In the third Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent MoNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.59 Å. In the fourth Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.60 Å) Ni–Ni bond lengths.