Materials Data on Er2Fe17C by Materials Project

Abstract

Er2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 2.99–3.31 Å. The Er–C bond length is 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with twelve FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr3Fe9 cuboctahedra, faces with seven FeEr3Fe9 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.50 Å. In the sixth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with four equivalent FeEr3Fe9 cuboctahedra, and faces with eight FeEr3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with twelve FeEr3Fe9 cuboctahedra, edges with four equivalent FeEr3Fe9 cuboctahedra, faces with eight FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with ten FeEr2Fe10 cuboctahedra and faces with eight FeEr2Fe10 cuboctahedra.