DOI: 10.17188/1710565
title: Materials Data on NbNi6Mo by Materials Project

description: NbMoNi6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb2Ni8Mo2 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiNb2Ni8Mo2 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.53–2.63 Å. Mo is bonded to twelve Ni atoms to form MoNi12 cuboctahedra that share corners with two equivalent MoNi12 cuboctahedra, corners with sixteen NiNb2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb2Ni8Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Nb, two equivalent Mo, and eight Ni atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb2Ni8Mo2 cuboctahedra, edges with eighteen NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiNb2Ni8Mo2 cuboctahedra. There are two shorter (2.55 Å) and six longer (2.59 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Nb, two equivalent Mo, and eight Ni atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with eight equivalent MoNi12 cuboctahedra, corners with ten NiNb2Ni8Mo2 cuboctahedra, edges with eighteen NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.69 Å. In the third Ni site, Ni is bonded to two equivalent Nb, two equivalent Mo, and eight Ni atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with four equivalent MoNi12 cuboctahedra, corners with fourteen NiNb2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiNb2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.58 Å. In the fourth Ni site, Ni is bonded to two equivalent Nb, two equivalent Mo, and eight Ni atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb2Ni8Mo2 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiNb2Ni8Mo2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.59 Å) Ni–Ni bond lengths.