Materials Data on ThFe3 by Materials Project

Abstract

ThFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.98–3.15 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.97 Å) and twelve longer (3.28 Å) Th–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Th and seven Fe atoms to form a mixture of face, edge, and corner-sharing FeTh5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Th and six equivalent Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent FeTh5Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen equivalent FeTh5Fe7 cuboctahedra.