Materials Data on Dy2Fe12P7 by Materials Project

Abstract

Dy2Fe12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve Fe and six P atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.15 Å. All Dy–P bond lengths are 2.86 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are six shorter (2.96 Å) and three longer (3.08 Å) Dy–Fe bond lengths. All Dy–P bond lengths are 2.82 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.29 Å. In the second Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the third Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the fourth Fe site, Fe is bonded to one Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDyP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the fifth Fe site, Fe is bonded to one Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDyP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the sixth Fe site, Fe is bonded to one Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDyP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the seventh Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the eighth Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.31 Å) Fe–P bond lengths. In the ninth Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the tenth 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. In the eleventh 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 2.27–2.54 Å. In the twelfth 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 2.27–2.53 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.