Materials Data on Ce2Fe17C by Materials Project

Abstract

Ce2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Ce–Fe bond distances ranging from 3.01–3.34 Å. The Ce–C bond length is 2.59 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 2.44–2.72 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 Ce and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. In the third Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with eight FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, edges with four equivalent FeCe3Fe9 cuboctahedra, and faces with eight FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with twelve FeCe2Fe10 cuboctahedra, edges with four equivalent FeCe3Fe9 cuboctahedra, faces with eight FeCe2Fe10 cuboctahedra, and faces with two equivalent CCe2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are two shorter (2.54 Å) and one longer (2.67 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the sixth Fe site, Fe is bonded to three equivalent Ce and nine Fe atoms to form distorted FeCe3Fe9 cuboctahedra that share corners with twelve FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, edges with six FeCe2Fe10 cuboctahedra, faces with seven FeCe2Fe10 cuboctahedra, and a faceface with one CCe2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are one shorter (2.52 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. C is bonded to two equivalent Ce and four Fe atoms to form CCe2Fe4 octahedra that share corners with ten FeCe2Fe10 cuboctahedra and faces with eight FeCe2Fe10 cuboctahedra.