DOE OSTI2020
Ho3Fe29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to twenty Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.97–3.20 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to nineteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.98–3.27 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with eighteen FeHo2Fe10 cuboctahedra, edges with eight FeHo3Fe9 cuboctahedra, and faces with fourteen FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.55 Å. In the second Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.58 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.83 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.90 Å. In the fifth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.65 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.63 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.59 Å. In the eighth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.39 Å. In the ninth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.42 Å. In the tenth Fe site, Fe is bonded to three Ho and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeHo3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. In the eleventh Fe site, Fe is bonded to three equivalent Ho and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeHo3Fe9 cuboctahedra. The Fe–Fe bond length is 2.45 Å.