Materials Data on Tm2Al2Fe15 by Materials Project

Abstract

Tm2Fe15Al2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.91–3.25 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.20 Å. Both Tm–Al bond lengths are 2.96 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. The Fe–Al bond length is 2.61 Å. In the second Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–Al bond length is 2.61 Å. In the third Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-two FeTm3AlFe8 cuboctahedra, edges with ten FeTm2Al2Fe8 cuboctahedra, and faces with eighteen FeTm3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeTm2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fifth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.79 Å. In the sixth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.81 Å. In the seventh Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 6-coordinate geometry to one Tm, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.