DOE OSTI2020
Nd2Fe12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Fe and six P atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.18 Å. All Nd–P bond lengths are 2.92 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are six shorter (3.00 Å) and three longer (3.10 Å) Nd–Fe bond lengths. There are two shorter (2.87 Å) and four longer (2.88 Å) Nd–P bond lengths. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeNd3P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.30 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to three Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeNd3P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.30 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to three Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeNd3P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.30 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded to one Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeNdP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.29 Å. In the fifth Fe site, Fe is bonded to one Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeNdP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.30 Å. In the sixth Fe site, Fe is bonded to one Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeNdP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.29 Å. In the seventh Fe site, Fe is bonded to three Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeNd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.35 Å. In the eighth Fe site, Fe is bonded to three Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeNd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.36 Å. In the ninth Fe site, Fe is bonded to three Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeNd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.35 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 2.25–2.55 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 2.25–2.55 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 2.25–2.55 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.