Materials Data on CeYFe17 by Materials Project

Abstract

CeYFe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.96–3.21 Å. Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.79 Å. In the second Fe site, Fe is bonded to one Ce, two equivalent Y, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the third Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeCe2Fe10 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, one Y, and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Fe–Fe bond lengths.