Materials Data on TbFe3 by Materials Project

Abstract

TbFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.95 Å) and twelve longer (3.23 Å) Tb–Fe bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.95–3.07 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form FeTb6Fe6 cuboctahedra that share corners with twelve equivalent FeTb5Fe7 cuboctahedra, edges with six equivalent FeTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Fe atoms. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to five Tb and seven Fe atoms to form FeTb5Fe7 cuboctahedra that share corners with seventeen FeTb6Fe6 cuboctahedra, edges with eight equivalent FeTb5Fe7 cuboctahedra, and faces with fourteen FeTb6Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths.