Materials Data on UAg3 by Materials Project

Abstract

UAg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a distorted body-centered cubic geometry to twelve Ag atoms. There are eight shorter (3.05 Å) and four longer (3.39 Å) U–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent U and four equivalent Ag atoms to form distorted AgU4Ag4 tetrahedra that share corners with eight equivalent AgU4Ag8 cuboctahedra, corners with eight equivalent AgU4Ag4 tetrahedra, edges with four equivalent AgU4Ag8 cuboctahedra, edges with twelve equivalent AgU4Ag4 tetrahedra, and faces with six equivalent AgU4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.05 Å. In the second Ag site, Ag is bonded to four equivalent U and eight equivalent Ag atoms to form distorted AgU4Ag8 cuboctahedra that share corners with four equivalent AgU4Ag8 cuboctahedra, corners with sixteen equivalent AgU4Ag4 tetrahedra, edges with eight equivalent AgU4Ag8 cuboctahedra, edges with eight equivalent AgU4Ag4 tetrahedra, and faces with four equivalent AgU4Ag8 cuboctahedra.