Materials Data on Ho2Fe17C by Materials Project

Abstract

Ho2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 3.00–3.30 Å. The Ho–C bond length is 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. The Fe–C bond length is 1.85 Å. In the second 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 2.43–2.76 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 2.40–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with eight FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, and faces with eight FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to three equivalent Ho and nine Fe atoms to form FeHo3Fe9 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with six FeHo2Fe10 cuboctahedra, faces with seven FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are one shorter (2.50 Å) and one longer (2.53 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with ten FeHo2Fe10 cuboctahedra and faces with eight FeHo2Fe10 cuboctahedra.