Materials Data on Tb2Fe17H3 by Materials Project

Tb2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to eight Fe and three equivalent H atoms. There are two shorter (2.92 Å) and six longer (3.21 Å) Tb–Fe bond lengths. All Tb–H bond lengths are 2.49 Å. In the second Tb site, Tb is bonded in a trigonal planar geometry to three equivalent H atoms. All Tb–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with four equivalent FeTb2Fe10 cuboctahedra, corners with two equivalent HTb2Fe4 octahedra, faces with six equivalent FeTb2Fe10 cuboctahedra, and faces with four equivalent HTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 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 1.82 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to two Tb and four Fe atoms to form HTb2Fe4 octahedra that share corners with two equivalent FeTb2Fe10 cuboctahedra, corners with four equivalent HTb2Fe4 octahedra, and faces with four equivalent FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.