Materials Data on Na3Pr by Materials Project

Abstract

Na3Pr is beta Cu3Ti-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 Pr atoms to form NaNa8Pr4 cuboctahedra that share corners with twelve equivalent NaNa8Pr4 cuboctahedra, edges with eight equivalent PrNa12 cuboctahedra, edges with sixteen NaNa8Pr4 cuboctahedra, faces with four equivalent PrNa12 cuboctahedra, and faces with fourteen NaNa8Pr4 cuboctahedra. There are four shorter (3.60 Å) and four longer (3.76 Å) Na–Na bond lengths. All Na–Pr bond lengths are 3.76 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Pr atoms to form distorted NaNa8Pr4 cuboctahedra that share corners with four equivalent NaNa8Pr4 cuboctahedra, corners with eight equivalent PrNa12 cuboctahedra, edges with twenty-four NaNa8Pr4 cuboctahedra, faces with six equivalent PrNa12 cuboctahedra, and faces with twelve NaNa8Pr4 cuboctahedra. All Na–Pr bond lengths are 3.60 Å. Pr is bonded to twelve Na atoms to form PrNa12 cuboctahedra that share corners with four equivalent PrNa12 cuboctahedra, corners with eight equivalent NaNa8Pr4 cuboctahedra, edges with eight equivalent PrNa12 cuboctahedra, edges with sixteen equivalent NaNa8Pr4 cuboctahedra, faces with four equivalent PrNa12 cuboctahedra, and faces with fourteen NaNa8Pr4 cuboctahedra.