Materials Data on CeYFe17 by Materials Project
CeYFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 3.01–3.31 Å. Y is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.02–3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Ce, two equivalent Y, and nine Fe atoms to form FeCeY2Fe9 cuboctahedra that share corners with fifteen FeCeY2Fe9 cuboctahedra, edges with eight FeCe2YFe9 cuboctahedra, and faces with ten FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the second Fe site, Fe is bonded to two equivalent Ce, one Y, and nine Fe atoms to form FeCe2YFe9 cuboctahedra that share corners with fifteen FeCeY2Fe9 cuboctahedra, edges with eight FeCe2YFe9 cuboctahedra, and faces with ten FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. In the fourth Fe site, Fe is bonded to one Ce, one Y, and ten Fe atoms to form FeCeYFe10 cuboctahedra that share corners with fourteen FeCe2YFe9 cuboctahedra, edges with six FeCe2YFe9 cuboctahedra, and faces with ten FeCeY2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.42 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms.