Materials Data on Y2Fe17 by Materials Project
Y2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.93–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with fourteen FeY2Fe10 cuboctahedra, edges with six equivalent FeY3Fe9 cuboctahedra, and faces with ten FeY2Fe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.59 Å. In the fourth Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å.