Materials Data on Na3Nb by Materials Project

Abstract

Na3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Nb atoms to form distorted NaNa8Nb4 cuboctahedra that share corners with twelve equivalent NaNa8Nb4 cuboctahedra, edges with eight equivalent NaNa8Nb4 cuboctahedra, edges with eight equivalent NbNa12 cuboctahedra, faces with four equivalent NbNa12 cuboctahedra, and faces with ten equivalent NaNa8Nb4 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.52 Å) Na–Na bond lengths. All Na–Nb bond lengths are 3.52 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Nb atoms. All Na–Nb bond lengths are 3.37 Å. Nb is bonded to twelve Na atoms to form NbNa12 cuboctahedra that share corners with four equivalent NbNa12 cuboctahedra, edges with eight equivalent NbNa12 cuboctahedra, edges with sixteen equivalent NaNa8Nb4 cuboctahedra, faces with four equivalent NbNa12 cuboctahedra, and faces with eight equivalent NaNa8Nb4 cuboctahedra.