Materials Data on Sm2Fe17H3 by Materials Project

Abstract

Sm2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.00 Å) and three longer (3.30 Å) Sm–Fe bond lengths. All Sm–H bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent HSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent HSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.64 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. H is bonded to two equivalent Sm and four Fe atoms to form HSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent HSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.