Materials Data on DyFe5P3 by Materials Project

Abstract

DyFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Dy–Fe bond distances ranging from 2.95–3.11 Å. There are a spread of Dy–P bond distances ranging from 2.79–2.88 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.55 Å. In the second Fe site, Fe is bonded to three equivalent Dy and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3P4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.31 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to three equivalent Dy and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.22–2.35 Å. In the fourth Fe site, Fe is bonded to three equivalent Dy and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.30–2.32 Å. In the fifth Fe site, Fe is bonded to one Dy and four P atoms to form distorted FeDyP4 tetrahedra that share corners with nine FeDy3P4 tetrahedra, edges with five FeDyP4 tetrahedra, and faces with two equivalent FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.24 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms.