Materials Data on Lu2Fe14B by Materials Project
Lu2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Lu–Fe bond distances ranging from 3.01–3.34 Å. The Lu–B bond length is 2.84 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.96–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Lu and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLu2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Lu and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Lu and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Lu, seven Fe, and one B atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.04 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Lu, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Lu and eight Fe atoms to form a mixture of distorted face and corner-sharing FeLu4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Lu and six Fe atoms.