DOE OSTI2020
Pr2Fe12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Fe and six P atoms. There are a spread of Pr–Fe bond distances ranging from 3.03–3.19 Å. All Pr–P bond lengths are 2.94 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.12 Å. All Pr–P bond lengths are 2.90 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.31 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded to one Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePrP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.30 Å. In the fifth Fe site, Fe is bonded to one Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePrP4 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 Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePrP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.30 Å. In the seventh Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.36 Å. In the eighth Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.37 Å. In the ninth Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.37 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 2.26–2.58 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 2.26–2.56 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 2.26–2.57 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.