Materials Data on HoFe5P3 by Materials Project

Abstract

HoFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.11 Å. There are a spread of Ho–P bond distances ranging from 2.78–2.87 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 Ho and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeHo3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.30 Å. In the third Fe site, Fe is bonded to three equivalent Ho and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeHo3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.36 Å. In the fourth Fe site, Fe is bonded to three equivalent Ho and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeHo3P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Ho and four P atoms to form distorted FeHoP4 tetrahedra that share corners with nine FeHo3P4 tetrahedra, edges with five FeHoP4 tetrahedra, and faces with two equivalent FeHo3P4 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 Ho and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Fe atoms.