Materials Data on YThFe14B by Materials Project

Abstract

ThYFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to one Th, two equivalent Y, sixteen Fe, and one B atom. The Th–Th bond length is 3.56 Å. Both Th–Y bond lengths are 3.80 Å. There are a spread of Th–Fe bond distances ranging from 3.05–3.37 Å. The Th–B bond length is 2.89 Å. Y is bonded in a 12-coordinate geometry to two equivalent Th, sixteen Fe, and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.23 Å. Both Y–B bond lengths are 3.23 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 Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.72 Å. The Fe–B bond length is 2.09 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. In the third Fe site, Fe is bonded to two equivalent Th, one Y, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeYTh2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.50 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Th, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.55 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded to two equivalent Th, two equivalent Y, and eight Fe atoms to form a mixture of corner and face-sharing FeY2Th2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, and six Fe atoms.