Materials Data on Fe3Se by Materials Project

Abstract

Fe3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Se atoms to form distorted FeFe8Se4 cuboctahedra that share corners with twelve equivalent FeFe8Se4 cuboctahedra, edges with eight equivalent SeFe12 cuboctahedra, edges with sixteen equivalent FeFe8Se4 cuboctahedra, faces with four equivalent SeFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Se4 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. All Fe–Se bond lengths are 2.54 Å. Se is bonded to twelve equivalent Fe atoms to form SeFe12 cuboctahedra that share corners with twelve equivalent SeFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Se4 cuboctahedra, faces with six equivalent SeFe12 cuboctahedra, and faces with twelve equivalent FeFe8Se4 cuboctahedra.