DOE OSTI2020
Lu2FeB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Lu–B bond distances ranging from 2.64–2.71 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to two equivalent Fe and twelve B atoms. Both Lu–Fe bond lengths are 2.79 Å. There are a spread of Lu–B bond distances ranging from 2.51–2.54 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Lu and ten B atoms. There are a spread of Fe–B bond distances ranging from 2.25–2.32 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Lu and three B atoms. There are a spread of B–B bond distances ranging from 1.78–2.03 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Lu, two equivalent Fe, and three B atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms. There is one shorter (1.69 Å) and one longer (1.84 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms. The B–B bond length is 1.76 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms.