Materials Data on SmFe11Mo by Materials Project

Abstract

SmMoFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to one Mo and nineteen Fe atoms. The Sm–Mo bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.28 Å. Mo is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.34–2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight equivalent FeSm2Fe9Mo cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, and faces with eight equivalent FeSm2Fe9Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.77 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Mo, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, one Mo, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe9Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.63 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Mo, and twelve Fe atoms. All Fe–Fe bond lengths are 2.89 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Mo, and eleven Fe atoms. The Fe–Fe bond length is 2.40 Å.