Materials Data on DyTmFe14B by Materials Project

Abstract

TmDyFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tm–Fe bond distances ranging from 3.02–3.35 Å. The Tm–B bond length is 2.82 Å. Dy is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.18 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.08 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Tm, one Dy, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.62 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tm, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.77 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Tm, one Dy, seven Fe, and one B atom. There are one shorter (2.53 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded to two equivalent Tm, two equivalent Dy, and eight Fe atoms to form FeDy2Tm2Fe8 cuboctahedra that share corners with twelve FeDy2Tm2Fe8 cuboctahedra and faces with four equivalent FeDyTm2Fe9 cuboctahedra. In the sixth Fe site, Fe is bonded to two equivalent Tm, one Dy, and nine Fe atoms to form distorted FeDyTm2Fe9 cuboctahedra that share corners with eight FeDy2Tm2Fe8 cuboctahedra, an edgeedge with one FeDyTm2Fe9 cuboctahedra, and faces with four FeDy2Tm2Fe8 cuboctahedra. The Fe–Fe bond length is 2.38 Å. B is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.