Materials Data on TbNdFe14B by Materials Project

Abstract

NdTbFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tb–Fe bond distances ranging from 3.03–3.36 Å. The Tb–B bond length is 2.85 Å. Nd is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tb, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.78 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.51 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Tb, one Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–B bond length is 2.08 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form distorted FeTb2NdFe9 cuboctahedra that share corners with fourteen FeTb2NdFe9 cuboctahedra, edges with three FeTbNdFe10 cuboctahedra, and faces with twelve FeTb2NdFe9 cuboctahedra. There are two shorter (2.38 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.54 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb, two equivalent Nd, and eight Fe atoms to form a mixture of corner and face-sharing FeTb2Nd2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Tb and six Fe atoms.