Materials Data on Tm12Fe2Pb3 by Materials Project

Abstract

Tm12Fe2Pb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to one Fe and three Pb atoms. The Tm–Fe bond length is 2.92 Å. There are a spread of Tm–Pb bond distances ranging from 3.15–3.79 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Pb atoms. Both Tm–Fe bond lengths are 2.82 Å. Both Tm–Pb bond lengths are 3.50 Å. Fe is bonded in a 9-coordinate geometry to eight Tm and one Fe atom. The Fe–Fe bond length is 2.42 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Tm atoms to form a mixture of distorted corner and face-sharing PbTm12 cuboctahedra. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.