Materials Data on YFe2 by Materials Project

Abstract

YFe2 is Cubic Laves structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Y–Fe bond lengths are 3.00 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are eight shorter (3.01 Å) and four longer (3.02 Å) Y–Fe bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.04 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.05 Å. In the fifth Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.03 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.58 Å. In the third Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are two shorter (2.55 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are one shorter (2.53 Å) and four longer (2.58 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. The Fe–Fe bond length is 2.63 Å.