Materials Data on Tm(FeGe)6 by Materials Project

Abstract

Tm(FeGe)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Fe and eight Ge atoms to form distorted TmFe12Ge8 hexagonal bipyramids that share corners with four equivalent TmFe12Ge8 hexagonal bipyramids, faces with eight equivalent FeTm2Fe4Ge6 cuboctahedra, and faces with four TmFe12Ge8 hexagonal bipyramids. There are a spread of Tm–Fe bond distances ranging from 3.24–3.28 Å. There are a spread of Tm–Ge bond distances ranging from 2.81–2.98 Å. In the second Tm site, Tm is bonded to twelve Fe and eight Ge atoms to form distorted face-sharing TmFe12Ge8 hexagonal bipyramids. There are eight shorter (3.26 Å) and four longer (3.27 Å) Tm–Fe bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.80–2.98 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.56 Å. There are four shorter (2.50 Å) and two longer (2.68 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded to two equivalent Tm, four Fe, and six Ge atoms to form distorted FeTm2Fe4Ge6 cuboctahedra that share corners with four equivalent FeTm2Fe4Ge6 cuboctahedra, edges with two equivalent FeTm2Fe4Ge6 cuboctahedra, faces with four equivalent FeTm2Fe4Ge6 cuboctahedra, and faces with four equivalent TmFe12Ge8 hexagonal bipyramids. There are two shorter (2.56 Å) and two longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.50–2.68 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm, four Fe, and six Ge atoms. Both Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.68 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Tm, four Fe, and six Ge atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.51–2.67 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three Tm and six Fe atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three Tm and six Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Tm and six Fe atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to one Tm and six Fe atoms. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ge atom. The Ge–Tm bond length is 2.80 Å. All Ge–Fe bond lengths are 2.67 Å. The Ge–Ge bond length is 2.50 Å. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ge atom. Both Ge–Fe bond lengths are 2.68 Å. The Ge–Ge bond length is 2.50 Å. In the ninth Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ge atom. The Ge–Ge bond length is 2.49 Å.