Materials Data on ThFe3Co2 by Materials Project

Abstract

ThFe3Co2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to twelve equivalent Fe and six equivalent Co atoms. All Th–Fe bond lengths are 3.17 Å. All Th–Co bond lengths are 2.83 Å. Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Co atoms to form FeTh4Fe4Co4 cuboctahedra that share corners with eight equivalent CoTh3Fe6 cuboctahedra, corners with sixteen equivalent FeTh4Fe4Co4 cuboctahedra, edges with eight equivalent CoTh3Fe6 cuboctahedra, edges with ten equivalent FeTh4Fe4Co4 cuboctahedra, faces with four equivalent CoTh3Fe6 cuboctahedra, and faces with ten equivalent FeTh4Fe4Co4 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. All Fe–Co bond lengths are 2.46 Å. Co is bonded to three equivalent Th and six equivalent Fe atoms to form distorted CoTh3Fe6 cuboctahedra that share corners with twelve equivalent FeTh4Fe4Co4 cuboctahedra, corners with fifteen equivalent CoTh3Fe6 cuboctahedra, edges with twelve equivalent FeTh4Fe4Co4 cuboctahedra, faces with five equivalent CoTh3Fe6 cuboctahedra, and faces with six equivalent FeTh4Fe4Co4 cuboctahedra.