Materials Data on Tb2Fe12P7 by Materials Project

Abstract

Tb2Fe12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe and six P atoms. There are a spread of Tb–Fe bond distances ranging from 2.98–3.15 Å. All Tb–P bond lengths are 2.87 Å. In the second Tb site, Tb 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) Tb–Fe bond lengths. All Tb–P bond lengths are 2.83 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.29 Å. In the second Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 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 Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the fourth Fe site, Fe is bonded to one Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTbP4 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 Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTbP4 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 Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTbP4 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 Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the eighth Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the ninth Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 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 2.26–2.53 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 2.26–2.52 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.