Materials Data on Th2Fe17 by Materials Project

Abstract

Th2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 3.04–3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the third Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTh3Fe9 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Th and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.