Materials Data on U2Ga8Ru by Materials Project

Abstract

U2RuGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with eight equivalent UGa12 cuboctahedra, edges with twelve GaU4Ga8 cuboctahedra, faces with five equivalent UGa12 cuboctahedra, and faces with eight GaU4Ga8 cuboctahedra. There are a spread of U–Ga bond distances ranging from 2.97–3.04 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.54 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form distorted GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, edges with eight equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with twelve GaU4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with eight equivalent GaU4Ga8 cuboctahedra, edges with four equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with nine GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.97 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ru, and two equivalent Ga atoms.