Materials Data on Tb2Fe17 by Materials Project

Abstract

Tb2Fe17 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 12-coordinate geometry to eighteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.99–3.29 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.21 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with six equivalent FeTb3Fe9 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.