Materials Data on ThFe4Co by Materials Project

Abstract

ThFe4Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Fe and three equivalent Co atoms. There are a spread of Th–Fe bond distances ranging from 2.92–3.25 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Th–Co bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th, six Fe, and three equivalent Co atoms to form distorted FeTh3Fe6Co3 cuboctahedra that share corners with nine equivalent CoTh3Fe9 cuboctahedra, corners with twelve FeTh4Fe6Co2 cuboctahedra, edges with six equivalent FeTh3Fe6Co3 cuboctahedra, faces with three equivalent CoTh3Fe9 cuboctahedra, and faces with twenty FeTh3Fe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to four equivalent Th, six Fe, and two equivalent Co atoms to form FeTh4Fe6Co2 cuboctahedra that share corners with four equivalent CoTh3Fe9 cuboctahedra, corners with twenty FeTh3Fe6Co3 cuboctahedra, edges with ten FeTh4Fe6Co2 cuboctahedra, faces with six equivalent CoTh3Fe9 cuboctahedra, and faces with sixteen FeTh3Fe6Co3 cuboctahedra. There are three shorter (2.53 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to four equivalent Th, six Fe, and two equivalent Co atoms to form distorted FeTh4Fe6Co2 cuboctahedra that share corners with four equivalent CoTh3Fe9 cuboctahedra, corners with twenty FeTh4Fe6Co2 cuboctahedra, edges with ten FeTh4Fe6Co2 cuboctahedra, faces with six equivalent CoTh3Fe9 cuboctahedra, and faces with sixteen FeTh3Fe6Co3 cuboctahedra. Both Fe–Co bond lengths are 2.50 Å. Co is bonded to three equivalent Th and nine Fe atoms to form distorted CoTh3Fe9 cuboctahedra that share corners with twenty-one FeTh3Fe6Co3 cuboctahedra, edges with six equivalent CoTh3Fe9 cuboctahedra, faces with two equivalent CoTh3Fe9 cuboctahedra, and faces with twenty-one FeTh3Fe6Co3 cuboctahedra.