Materials Data on UFe5Si3 by Materials Project

Abstract

UFe5Si3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Si atoms. All U–Fe bond lengths are 3.06 Å. All U–Si bond lengths are 3.02 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Fe, and four Si atoms. Both Fe–Fe bond lengths are 2.42 Å. There are two shorter (2.28 Å) and two longer (2.42 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 10-coordinate geometry to eight equivalent Fe and six Si atoms. There are two shorter (2.58 Å) and four longer (2.78 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent U, five Fe, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to twelve Fe atoms.