Materials Data on Sc2Fe3Ru by Materials Project

Abstract

Sc2RuFe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to three equivalent Ru and nine equivalent Fe atoms. All Sc–Ru bond lengths are 2.90 Å. There are six shorter (2.92 Å) and three longer (2.96 Å) Sc–Fe bond lengths. Ru is bonded to six equivalent Sc and six equivalent Fe atoms to form RuSc6Fe6 cuboctahedra that share corners with twelve equivalent FeSc6Fe4Ru2 cuboctahedra, edges with six equivalent RuSc6Fe6 cuboctahedra, faces with two equivalent RuSc6Fe6 cuboctahedra, and faces with eighteen equivalent FeSc6Fe4Ru2 cuboctahedra. All Ru–Fe bond lengths are 2.55 Å. Fe is bonded to six equivalent Sc, two equivalent Ru, and four equivalent Fe atoms to form distorted FeSc6Fe4Ru2 cuboctahedra that share corners with four equivalent RuSc6Fe6 cuboctahedra, corners with fourteen equivalent FeSc6Fe4Ru2 cuboctahedra, edges with six equivalent FeSc6Fe4Ru2 cuboctahedra, faces with six equivalent RuSc6Fe6 cuboctahedra, and faces with twelve equivalent FeSc6Fe4Ru2 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.55 Å) Fe–Fe bond lengths.