Materials Data on Lu(FeSn)6 by Materials Project

Abstract

LuFe6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Fe and eight Sn atoms to form distorted LuFe12Sn8 hexagonal bipyramids that share faces with twenty-four equivalent FeLu2Fe4Sn6 cuboctahedra and faces with six equivalent LuFe12Sn8 hexagonal bipyramids. All Lu–Fe bond lengths are 3.48 Å. There are two shorter (3.01 Å) and six longer (3.12 Å) Lu–Sn bond lengths. Fe is bonded to two equivalent Lu, four equivalent Fe, and six Sn atoms to form distorted FeLu2Fe4Sn6 cuboctahedra that share corners with fourteen equivalent FeLu2Fe4Sn6 cuboctahedra, edges with seven equivalent FeLu2Fe4Sn6 cuboctahedra, faces with nine equivalent FeLu2Fe4Sn6 cuboctahedra, and faces with four equivalent LuFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.83 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Lu, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.92 Å.