Materials Data on TmFe4B by Materials Project

Abstract

TmFe4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Tm–Fe bond lengths are 2.90 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Fe and six equivalent B atoms. All Tm–Fe bond lengths are 2.93 Å. All Tm–B bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Fe atoms. All Fe–Fe bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tm, two equivalent Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.09 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Fe atoms.