Materials Data on Na3Np by Materials Project

Abstract

Na3Np is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc 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 Np atoms to form distorted NaNa8Np4 cuboctahedra that share corners with four equivalent NpNa12 cuboctahedra, corners with fourteen NaNa8Np4 cuboctahedra, edges with six equivalent NpNa12 cuboctahedra, edges with twelve NaNa8Np4 cuboctahedra, faces with four equivalent NpNa12 cuboctahedra, and faces with sixteen NaNa8Np4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.53–3.83 Å. All Na–Np bond lengths are 3.68 Å. In the second Na site, Na is bonded to eight Na and four equivalent Np atoms to form distorted NaNa8Np4 cuboctahedra that share corners with four equivalent NpNa12 cuboctahedra, corners with fourteen NaNa8Np4 cuboctahedra, edges with six equivalent NpNa12 cuboctahedra, edges with twelve NaNa8Np4 cuboctahedra, faces with four equivalent NpNa12 cuboctahedra, and faces with sixteen NaNa8Np4 cuboctahedra. Both Na–Na bond lengths are 3.58 Å. All Na–Np bond lengths are 3.68 Å. Np is bonded to twelve Na atoms to form NpNa12 cuboctahedra that share corners with six equivalent NpNa12 cuboctahedra, corners with twelve NaNa8Np4 cuboctahedra, edges with eighteen NaNa8Np4 cuboctahedra, faces with eight equivalent NpNa12 cuboctahedra, and faces with twelve NaNa8Np4 cuboctahedra.