Materials Data on NpAg3 by Materials Project

Abstract

NpAg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ag atoms to form NpAg12 cuboctahedra that share corners with four equivalent NpAg12 cuboctahedra, corners with eight equivalent AgNp4Ag8 cuboctahedra, edges with eight equivalent NpAg12 cuboctahedra, edges with sixteen equivalent AgNp4Ag8 cuboctahedra, faces with four equivalent NpAg12 cuboctahedra, and faces with fourteen AgNp4Ag8 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.20 Å) Np–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Np and eight Ag atoms to form distorted AgNp4Ag8 cuboctahedra that share corners with twelve equivalent AgNp4Ag8 cuboctahedra, edges with eight equivalent NpAg12 cuboctahedra, edges with sixteen AgNp4Ag8 cuboctahedra, faces with four equivalent NpAg12 cuboctahedra, and faces with fourteen AgNp4Ag8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.20 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Np and eight equivalent Ag atoms to form AgNp4Ag8 cuboctahedra that share corners with four equivalent AgNp4Ag8 cuboctahedra, corners with eight equivalent NpAg12 cuboctahedra, edges with twenty-four AgNp4Ag8 cuboctahedra, faces with six equivalent NpAg12 cuboctahedra, and faces with twelve AgNp4Ag8 cuboctahedra.