Materials Data on Tb(FeSn)6 by Materials Project

Abstract

TbFe6Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded to twelve Fe and eight Sn atoms to form distorted TbFe12Sn8 hexagonal bipyramids that share corners with four equivalent TbFe12Sn8 hexagonal bipyramids, faces with twenty-four FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are a spread of Tb–Fe bond distances ranging from 3.48–3.53 Å. There are a spread of Tb–Sn bond distances ranging from 3.03–3.18 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Sn atoms to form distorted FeTb2Fe4Sn6 cuboctahedra that share corners with fourteen FeTb2Fe4Sn6 cuboctahedra, edges with six FeTb2Fe4Sn6 cuboctahedra, faces with ten FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Sn atoms to form distorted FeTb2Fe4Sn6 cuboctahedra that share corners with fourteen FeTb2Fe4Sn6 cuboctahedra, edges with seven FeTb2Fe4Sn6 cuboctahedra, faces with nine FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.82 Å. In the third Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Sn atoms to form distorted FeTb2Fe4Sn6 cuboctahedra that share corners with fourteen FeTb2Fe4Sn6 cuboctahedra, edges with seven FeTb2Fe4Sn6 cuboctahedra, faces with nine FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.71–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Tb and six Fe atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to one Tb and six Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Tb, six Fe, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tb and six Fe atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms.