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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu(FeB)2 by Materials Project

Lu(FeB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent B atoms. All Lu–Fe bond lengths are 2.89 Å. All Lu–B bond lengths are 2.66 Å. Fe is bonded to four equivalent Lu and four equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing FeLu4B4 tetrahedra. All Fe–B bond lengths are 2.16 Å. B is bonded in a 9-coordinate geometry to four equivalent Lu, four equivalent Fe, and one B atom. The B–B bond length is 2.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2FeB6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuFeB4 by Materials Project

LuFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.54–2.67 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.16–2.26 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.80 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and one longer (1.71 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗