Materials Data on ThFe2Co3 by Materials Project

Abstract

ThFe2Co3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eight equivalent Fe and ten Co atoms. All Th–Fe bond lengths are 3.20 Å. There are a spread of Th–Co bond distances ranging from 2.79–3.21 Å. Fe is bonded to four equivalent Th, two equivalent Fe, and six Co atoms to form distorted FeTh4Fe2Co6 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve equivalent FeTh4Fe2Co6 cuboctahedra, edges with four equivalent CoTh4Fe4Co4 cuboctahedra, edges with six equivalent FeTh4Fe2Co6 cuboctahedra, faces with four equivalent CoTh4Fe4Co4 cuboctahedra, and faces with six equivalent FeTh4Fe2Co6 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are four shorter (2.45 Å) and two longer (2.49 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Th, four equivalent Fe, and four equivalent Co atoms to form CoTh4Fe4Co4 cuboctahedra that share corners with eight equivalent FeTh4Fe2Co6 cuboctahedra, corners with eight equivalent CoTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight equivalent FeTh4Fe2Co6 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight equivalent FeTh4Fe2Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th, four equivalent Fe, and two equivalent Co atoms.