Materials Data on DyErFe14B by Materials Project

Abstract

ErDyFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. The Er–B bond length is 2.84 Å. Dy is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 3.00–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.76 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Dy, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Dy, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–B bond length is 2.05 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Dy, and nine Fe atoms to form distorted FeDyEr2Fe9 cuboctahedra that share corners with fourteen FeDyEr2Fe9 cuboctahedra, edges with three FeDyErFe10 cuboctahedra, and faces with twelve FeDyEr2Fe9 cuboctahedra. There are two shorter (2.36 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Er, one Dy, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDyErFe10 cuboctahedra. There are one shorter (2.44 Å) and three longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Dy, and eight Fe atoms to form a mixture of corner and face-sharing FeDy2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er and six Fe atoms.