Materials Data on Er2Fe14C by Materials Project

Abstract

Er2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 2.99–3.35 Å. The Er–C bond length is 2.81 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four Er and eight Fe atoms to form distorted FeEr4Fe8 cuboctahedra that share corners with twenty FeEr4Fe8 cuboctahedra and faces with twelve FeEr2Fe10 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a single-bond geometry to two Er, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.98 Å. In the third Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr4Fe8 cuboctahedra, edges with two FeEr2Fe10 cuboctahedra, and faces with eleven FeEr4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.61 Å. In the fourth Fe site, Fe is bonded in a water-like geometry to two equivalent Er, four Fe, and two equivalent C atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form distorted FeEr3Fe9 cuboctahedra that share corners with fourteen FeEr4Fe8 cuboctahedra, edges with three FeEr2Fe10 cuboctahedra, and faces with twelve FeEr4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two Er and twelve Fe atoms. C is bonded in a 6-coordinate geometry to one Er and six Fe atoms.