Materials Data on Er2Fe12P7 by Materials Project

Abstract

Er2Fe12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to twelve Fe and six P atoms. There are a spread of Er–Fe bond distances ranging from 2.97–3.15 Å. All Er–P bond lengths are 2.85 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.07 Å. All Er–P bond lengths are 2.80 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.29 Å. In the second Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.22–2.28 Å. In the third Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.29 Å. In the fourth Fe site, Fe is bonded to one Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeErP4 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 Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeErP4 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 Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeErP4 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 Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.31 Å. In the eighth Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the ninth Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 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 2.27–2.54 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 2.27–2.54 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.