Materials Data on YNp3 by Materials Project

Abstract

Np3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Y atoms to form NpY4Np8 cuboctahedra that share corners with twelve equivalent NpY4Np8 cuboctahedra, edges with eight equivalent YNp12 cuboctahedra, edges with sixteen NpY4Np8 cuboctahedra, faces with four equivalent YNp12 cuboctahedra, and faces with fourteen NpY4Np8 cuboctahedra. All Np–Np bond lengths are 3.25 Å. All Np–Y bond lengths are 3.25 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Y atoms to form NpY4Np8 cuboctahedra that share corners with four equivalent NpY4Np8 cuboctahedra, corners with eight equivalent YNp12 cuboctahedra, edges with twenty-four NpY4Np8 cuboctahedra, faces with six equivalent YNp12 cuboctahedra, and faces with twelve NpY4Np8 cuboctahedra. All Np–Y bond lengths are 3.25 Å. Y is bonded to twelve Np atoms to form YNp12 cuboctahedra that share corners with four equivalent YNp12 cuboctahedra, corners with eight equivalent NpY4Np8 cuboctahedra, edges with eight equivalent YNp12 cuboctahedra, edges with sixteen equivalent NpY4Np8 cuboctahedra, faces with four equivalent YNp12 cuboctahedra, and faces with fourteen NpY4Np8 cuboctahedra.