Materials Data on YFe2 by Materials Project

Abstract

YFe2 is Cubic Laves-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first 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 3.01–3.03 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are four shorter (3.01 Å) and eight 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 2.99–3.04 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 2.98–3.06 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 a spread of Fe–Fe bond distances ranging from 2.54–2.62 Å. 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 2.56–2.61 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 a spread of Fe–Fe bond distances ranging from 2.55–2.60 Å. 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 (2.54 Å) and three longer (2.56 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.