Materials Data on Tm2Fe12P7 by Materials Project

Abstract

Tm2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Tm–Fe bond distances ranging from 2.97–3.15 Å. All Tm–P bond lengths are 2.85 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.95 Å) and three longer (3.07 Å) Tm–Fe bond lengths. All Tm–P bond lengths are 2.81 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.28 Å. In the second Fe site, Fe is bonded to one Tm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTmP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.13–2.27 Å. In the third Fe site, Fe is bonded to three Tm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.30 Å. In the fourth 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 three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.