Materials Data on NaNi3 by Materials Project

Abstract

NaNi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ni atoms to form NaNi12 cuboctahedra that share corners with four equivalent NaNi12 cuboctahedra, corners with twenty-four NiNa4Ni4 cuboctahedra, edges with eight equivalent NaNi12 cuboctahedra, edges with eight equivalent NiNa4Ni4 cuboctahedra, faces with four equivalent NaNi12 cuboctahedra, and faces with six equivalent NiNa4Ni8 cuboctahedra. There are eight shorter (2.61 Å) and four longer (2.64 Å) Na–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Na and four equivalent Ni atoms to form distorted NiNa4Ni4 cuboctahedra that share corners with eight equivalent NaNi12 cuboctahedra, corners with sixteen NiNa4Ni4 cuboctahedra, edges with four equivalent NaNi12 cuboctahedra, edges with sixteen NiNa4Ni4 cuboctahedra, and faces with six equivalent NiNa4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded to four equivalent Na and eight equivalent Ni atoms to form distorted NiNa4Ni8 cuboctahedra that share corners with eight equivalent NaNi12 cuboctahedra, corners with twenty NiNa4Ni4 cuboctahedra, edges with sixteen NiNa4Ni4 cuboctahedra, faces with four equivalent NiNa4Ni8 cuboctahedra, and faces with six equivalent NaNi12 cuboctahedra.