Materials Data on PuGa3 by Materials Project

Abstract

PuGa3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to twelve Ga atoms to form PuGa12 cuboctahedra that share corners with nine PuGa12 cuboctahedra, edges with twelve equivalent GaPu4Ga8 cuboctahedra, faces with seven PuGa12 cuboctahedra, and faces with nine equivalent GaPu4Ga8 cuboctahedra. There are a spread of Pu–Ga bond distances ranging from 3.01–3.08 Å. In the second Pu site, Pu is bonded to twelve Ga atoms to form PuGa12 cuboctahedra that share corners with six equivalent GaPu4Ga8 cuboctahedra, corners with nine PuGa12 cuboctahedra, edges with nine equivalent GaPu4Ga8 cuboctahedra, faces with three equivalent GaPu4Ga8 cuboctahedra, and faces with seven PuGa12 cuboctahedra. There are a spread of Pu–Ga bond distances ranging from 3.01–3.08 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Pu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.93 Å. In the second Ga site, Ga is bonded to four Pu and eight Ga atoms to form distorted GaPu4Ga8 cuboctahedra that share corners with two equivalent PuGa12 cuboctahedra, corners with six equivalent GaPu4Ga8 cuboctahedra, edges with seven PuGa12 cuboctahedra, edges with eight equivalent GaPu4Ga8 cuboctahedra, faces with four PuGa12 cuboctahedra, and faces with nine equivalent GaPu4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.99–3.08 Å.