Materials Data on UFe5Sn by Materials Project

Abstract

UFe5Sn is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to fifteen Fe and four equivalent Sn atoms. There are a spread of U–Fe bond distances ranging from 2.61–3.32 Å. There are a spread of U–Sn bond distances ranging from 3.25–3.32 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to three equivalent U, five Fe, and three equivalent Sn atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. There are one shorter (2.61 Å) and two longer (2.86 Å) Fe–Sn bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent U, six Fe, and one Sn atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. The Fe–Sn bond length is 2.74 Å. In the third Fe site, Fe is bonded to three equivalent U, seven Fe, and two equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing FeU3Fe7Sn2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.46 Å. There are one shorter (2.71 Å) and one longer (2.73 Å) Fe–Sn bond lengths. In the fourth Fe site, Fe is bonded to three equivalent U, seven Fe, and two equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing FeU3Fe7Sn2 cuboctahedra. Both Fe–Sn bond lengths are 2.66 Å. Sn is bonded in a 1-coordinate geometry to four equivalent U and ten Fe atoms.