Materials Data on Y3(Fe31B7)2 by Materials Project

Abstract

Y3Fe62B14 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.03–3.13 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Y and twelve Fe atoms. There are eight shorter (2.55 Å) and four longer (2.86 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a distorted single-bond geometry to six equivalent Fe and one B atom. There are three shorter (2.60 Å) and three longer (2.67 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.16 Å. In the third Fe site, Fe is bonded to one Y and eleven Fe atoms to form distorted FeYFe11 cuboctahedra that share corners with four equivalent FeYFe11 cuboctahedra, corners with two equivalent BFeB3 tetrahedra, edges with three equivalent FeYFe11 cuboctahedra, and faces with eleven equivalent FeYFe11 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.59 Å. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to one Y, five Fe, and one B atom. The Fe–B bond length is 2.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent B atoms. All B–B bond lengths are 1.85 Å. In the second B site, B is bonded to one Fe and three equivalent B atoms to form distorted BFeB3 tetrahedra that share corners with six equivalent FeYFe11 cuboctahedra, corners with three equivalent BFeB3 tetrahedra, and edges with three equivalent BFeB3 tetrahedra.