Materials Data on Na3Ta by Materials Project

Abstract

Na3Ta 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 Ta atoms to form distorted NaNa8Ta4 cuboctahedra that share corners with twelve equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with ten equivalent NaNa8Ta4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.48 Å) Na–Na bond lengths. All Na–Ta bond lengths are 3.48 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Ta atoms. All Na–Ta bond lengths are 3.34 Å. Ta is bonded to twelve Na atoms to form TaNa12 cuboctahedra that share corners with four equivalent TaNa12 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, edges with sixteen equivalent NaNa8Ta4 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with eight equivalent NaNa8Ta4 cuboctahedra.