Materials Data on ErThFe14B by Materials Project

Abstract

ThErFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to two equivalent Er, sixteen Fe, and two equivalent B atoms. Both Th–Er bond lengths are 3.76 Å. There are a spread of Th–Fe bond distances ranging from 3.02–3.22 Å. Both Th–B bond lengths are 3.27 Å. Er is bonded in a 1-coordinate geometry to two equivalent Th, sixteen Fe, and one B atom. There are a spread of Er–Fe bond distances ranging from 3.01–3.35 Å. The Er–B bond length is 2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Er, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–B bond length is 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Er, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Th, two equivalent Er, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.51 Å. In the fourth Fe site, Fe is bonded to one Th, one Er, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeErThFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Th, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. In the sixth Fe site, Fe is bonded to two equivalent Th, two equivalent Er, and eight Fe atoms to form a mixture of corner and face-sharing FeEr2Th2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Th, one Er, and six Fe atoms.