Materials Data on GdFe5P3 by Materials Project

Abstract

GdFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Gd–Fe bond distances ranging from 2.94–3.11 Å. There are a spread of Gd–P bond distances ranging from 2.79–2.89 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and four P atoms to form distorted FeGd3P4 tetrahedra that share corners with twelve FeGd3P4 tetrahedra, edges with six FeGd3P4 tetrahedra, and faces with six FeGdP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to three equivalent Gd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the third Fe site, Fe is bonded to three equivalent Gd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.34 Å. In the fourth 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 2.25–2.53 Å. In the fifth Fe site, Fe is bonded to one Gd and four P atoms to form distorted FeGdP4 tetrahedra that share corners with nine FeGd3P4 tetrahedra, edges with five FeGdP4 tetrahedra, and faces with two equivalent FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms.