Materials Data on Tb(Fe5Mo)2 by Materials Project

Abstract

Tb(MoFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Tb–Mo bond lengths are 3.07 Å. There are a spread of Tb–Fe bond distances ranging from 3.02–3.26 Å. Mo is bonded in a 10-coordinate geometry to one Tb, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.47 Å. There are a spread of Mo–Fe bond distances ranging from 2.61–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2Fe8Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Tb, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2Fe8Mo2 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.70 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Mo, and eight Fe atoms. Both Fe–Fe bond lengths are 2.66 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.43 Å.