Materials Data on BaFe12 by Materials Project

Abstract

BaFe12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ba–Fe bond distances ranging from 3.28–3.79 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to sixteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.81 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to sixteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.79 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form edge-sharing FeFe12 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Ba and seven Fe atoms. All Fe–Fe bond lengths are 2.48 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Ba and ten Fe atoms. There are six shorter (2.56 Å) and three longer (2.81 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.26–2.40 Å. In the seventh Fe site, Fe is bonded in a 11-coordinate geometry to one Ba and ten Fe atoms. There are two shorter (2.31 Å) and two longer (2.35 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Ba and six Fe atoms.