Materials Data on Y(FeSn)6 by Materials Project

Abstract

YFe6Sn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Fe and eight Sn atoms to form distorted YFe12Sn8 hexagonal bipyramids that share faces with eight FeY2Fe4Sn6 cuboctahedra and faces with six YFe12Sn8 hexagonal bipyramids. There are four shorter (3.49 Å) and eight longer (3.51 Å) Y–Fe bond lengths. There are a spread of Y–Sn bond distances ranging from 3.02–3.17 Å. In the second Y site, Y is bonded to twelve Fe and eight Sn atoms to form distorted YFe12Sn8 hexagonal bipyramids that share corners with four equivalent YFe12Sn8 hexagonal bipyramids, faces with sixteen FeY2Fe4Sn6 cuboctahedra, and faces with four YFe12Sn8 hexagonal bipyramids. There are a spread of Y–Fe bond distances ranging from 3.49–3.53 Å. There are a spread of Y–Sn bond distances ranging from 3.03–3.17 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, four equivalent Fe, and six Sn atoms to form distorted FeY2Fe4Sn6 cuboctahedra that share corners with six FeY2Fe4Sn6 cuboctahedra, edges with three equivalent FeY2Fe4Sn6 cuboctahedra, a faceface with one FeY2Fe4Sn6 cuboctahedra, and faces with four YFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.72 Å. There are a spread of Fe–Sn bond distances ranging from 2.72–2.82 Å. In the second Fe site, Fe is bonded to two equivalent Y, four Fe, and six Sn atoms to form distorted FeY2Fe4Sn6 cuboctahedra that share corners with eight FeY2Fe4Sn6 cuboctahedra, edges with four FeY2Fe4Sn6 cuboctahedra, faces with eight FeY2Fe4Sn6 cuboctahedra, and faces with four equivalent YFe12Sn8 hexagonal bipyramids. There are two shorter (2.70 Å) and two longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.73–2.83 Å. In the third Fe site, Fe is bonded to two equivalent Y, four Fe, and six Sn atoms to form distorted FeY2Fe4Sn6 cuboctahedra that share corners with ten FeY2Fe4Sn6 cuboctahedra, edges with five FeY2Fe4Sn6 cuboctahedra, faces with five FeY2Fe4Sn6 cuboctahedra, and faces with four YFe12Sn8 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.70 Å. There are a spread of Fe–Sn bond distances ranging from 2.71–2.82 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Y, four Fe, and six Sn atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.83 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Y, six Fe, and one Sn atom. Both Sn–Fe bond lengths are 2.82 Å. The Sn–Sn bond length is 2.95 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three Y and six Fe atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Y and six Fe atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Y and six Fe atoms. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to one Y and six Fe atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to one Y, six Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to one Y, six Fe, and one Sn atom. The Sn–Y bond length is 3.02 Å. All Sn–Fe bond lengths are 2.83 Å. The Sn–Sn bond length is 2.95 Å.