Materials Data on LuFe5P3 by Materials Project

Abstract

LuFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.10 Å. There are a spread of Lu–P bond distances ranging from 2.76–2.84 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 2.25–2.54 Å. In the second Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the third Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.34 Å. In the fourth Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Lu and four P atoms to form distorted FeLuP4 tetrahedra that share corners with nine FeLu3P4 tetrahedra, edges with five FeLuP4 tetrahedra, and faces with two equivalent FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.23 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms.