Materials Data on Er(FeSn)6 by Materials Project

Abstract

ErFe6Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Fe and eight Sn atoms to form distorted ErFe12Sn8 hexagonal bipyramids that share corners with four equivalent ErFe12Sn8 hexagonal bipyramids, faces with ten FeEr2Fe4Sn6 cuboctahedra, and faces with four ErFe12Sn8 hexagonal bipyramids. There are a spread of Er–Fe bond distances ranging from 3.45–3.56 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.16 Å. In the second Er site, Er is bonded to twelve Fe and eight Sn atoms to form distorted ErFe12Sn8 hexagonal bipyramids that share faces with fourteen FeEr2Fe4Sn6 cuboctahedra and faces with six ErFe12Sn8 hexagonal bipyramids. There are a spread of Er–Fe bond distances ranging from 3.45–3.50 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.15 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with four equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe12Sn8 hexagonal bipyramids. There are two shorter (2.70 Å) and two longer (2.71 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.83 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with eight FeEr2Fe4Sn6 cuboctahedra, edges with five FeEr2Fe4Sn6 cuboctahedra, faces with seven FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe12Sn8 hexagonal bipyramids. There are two shorter (2.70 Å) and two longer (2.71 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.70–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, four Fe, and six Sn atoms. Both Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.68–2.82 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with eight FeEr2Fe4Sn6 cuboctahedra, edges with five FeEr2Fe4Sn6 cuboctahedra, faces with five FeEr2Fe4Sn6 cuboctahedra, and faces with four ErFe12Sn8 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.68 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.83 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, four Fe, and six Sn atoms. There are one shorter (2.69 Å) and one longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.69–2.82 Å. There are ten inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Er and six Fe atoms. 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 7-coordinate geometry to one Er and six Fe atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er and six Fe atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Fe, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the seventh Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Fe, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Er and six Fe atoms. In the ninth Sn site, Sn is bonded in a 12-coordinate geometry to three Er and six Fe atoms. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms.