Materials Data on YCrFe11 by Materials Project

Abstract

YCrFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to one Cr and nineteen Fe atoms. The Y–Cr bond length is 3.17 Å. There are a spread of Y–Fe bond distances ranging from 3.00–3.23 Å. Cr is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.28–2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Cr, and eight Fe atoms. There are four shorter (2.40 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one Cr, and nine Fe atoms to form distorted FeY2CrFe9 cuboctahedra that share corners with twelve FeY2Fe10 cuboctahedra, edges with five FeY2CrFe9 cuboctahedra, and faces with eight FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.61 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Y, one Cr, and twelve Fe atoms. All Fe–Fe bond lengths are 2.85 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Cr, and eleven Fe atoms. The Fe–Fe bond length is 2.37 Å.