Materials Data on Gd2Fe12P7 by Materials Project

Abstract

Gd2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Gd–Fe bond distances ranging from 2.99–3.16 Å. All Gd–P bond lengths are 2.88 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.97 Å) and three longer (3.10 Å) Gd–Fe bond lengths. All Gd–P bond lengths are 2.84 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Gd and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.28 Å. In the second Fe site, Fe is bonded to one Gd and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeGdP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the third Fe site, Fe is bonded to three Gd and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.32 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 2.26–2.53 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 3-coordinate geometry to nine Fe atoms.