Materials Data on U3Si by Materials Project

Abstract

U3Si is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight equivalent U and four equivalent Si atoms to form distorted UU8Si4 cuboctahedra that share corners with twelve equivalent UU8Si4 cuboctahedra, edges with eight equivalent SiU12 cuboctahedra, faces with four equivalent SiU12 cuboctahedra, and faces with six equivalent UU8Si4 cuboctahedra. There are four shorter (2.86 Å) and four longer (3.15 Å) U–U bond lengths. All U–Si bond lengths are 3.01 Å. In the second U site, U is bonded in a 12-coordinate geometry to eight U and four equivalent Si atoms. All U–U bond lengths are 3.02 Å. All U–Si bond lengths are 3.01 Å. Si is bonded to twelve U atoms to form SiU12 cuboctahedra that share corners with twelve equivalent SiU12 cuboctahedra, edges with eight equivalent UU8Si4 cuboctahedra, faces with four equivalent UU8Si4 cuboctahedra, and faces with six equivalent SiU12 cuboctahedra.