Materials Data on Ce2Fe14C by Materials Project

Abstract

Ce2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Ce–Fe bond distances ranging from 3.00–3.36 Å. The Ce–C bond length is 2.87 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.97–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Ce, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.75 Å. The Fe–C bond length is 2.00 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Ce and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.78 Å. In the third Fe site, Fe is bonded to four Ce and eight Fe atoms to form FeCe4Fe8 cuboctahedra that share corners with twenty FeCe4Fe8 cuboctahedra and faces with twelve FeCe3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the fourth Fe site, Fe is bonded to three Ce and nine Fe atoms to form distorted FeCe3Fe9 cuboctahedra that share corners with fourteen FeCe4Fe8 cuboctahedra, edges with three FeCe2Fe10 cuboctahedra, and faces with twelve FeCe4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.51 Å. In the fifth Fe site, Fe is bonded to two Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with ten FeCe4Fe8 cuboctahedra, edges with two FeCe3Fe9 cuboctahedra, and faces with eleven FeCe4Fe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Ce, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to one Ce and six Fe atoms.