Materials Data on YbFe5P3 by Materials Project

Abstract

YbFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Yb–Fe bond distances ranging from 2.95–3.10 Å. There are a spread of Yb–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 2.26–2.55 Å. In the second Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 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 Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.36 Å. In the fourth Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.35 Å. In the fifth Fe site, Fe is bonded to one Yb and four P atoms to form distorted FeYbP4 tetrahedra that share corners with nine FeYb3P4 tetrahedra, edges with five FeYbP4 tetrahedra, and faces with two equivalent FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.17–2.24 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms.