Materials Data on Y2Fe14C by Materials Project

Abstract

Y2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 2.99–3.35 Å. The Y–C bond length is 2.86 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.96–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Y, 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 1.99 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.76 Å. In the third Fe site, Fe is bonded to four Y and eight Fe atoms to form distorted FeY4Fe8 cuboctahedra that share corners with twenty FeY4Fe8 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the fourth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with fourteen FeY4Fe8 cuboctahedra, edges with three FeY2Fe10 cuboctahedra, and faces with twelve FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.51 Å. In the fifth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY4Fe8 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY4Fe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Y, 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 Y and six Fe atoms.