Materials Data on Y2Cr2Fe15 by Materials Project

Abstract

Y2Fe15Cr2 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 8-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Y–Cr bond lengths are 3.06 Å. There are a spread of Y–Fe bond distances ranging from 2.99–3.19 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.25 Å. Cr is bonded in a 1-coordinate geometry to one Y, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.18 Å. There are a spread of Cr–Fe bond distances ranging from 2.61–2.71 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, two equivalent Cr, and eight Fe atoms to form FeY2Cr2Fe8 cuboctahedra that share corners with twenty-two FeY3CrFe8 cuboctahedra, edges with ten FeY3CrFe8 cuboctahedra, and faces with eighteen FeY2Cr2Fe8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.44 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three Y, one Cr, and eight Fe atoms to form distorted FeY3CrFe8 cuboctahedra that share corners with twenty-three FeY3CrFe8 cuboctahedra, edges with ten FeY3CrFe8 cuboctahedra, and faces with twenty FeY2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the third Fe site, Fe is bonded to two Y, two equivalent Cr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Cr2Fe8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.52 Å) Fe–Fe bond lengths.