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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy2Fe14B by Materials Project

Dy2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Dy–Fe bond distances ranging from 3.03–3.35 Å. The Dy–B bond length is 2.86 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. Both Dy–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of corner and face-sharing FeDy4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, seven Fe, and one B atom. The Fe–Fe bond length is 2.60 Å. The Fe–B bond length is 2.06 Å. In the sixth Fe site, Fe is bonded to three Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with three FeDy3Fe9 cuboctahedra, and faces with twelve FeDy2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to three Dy and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(FeB)2 by Materials Project

Dy(FeB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent B atoms. All Dy–Fe bond lengths are 2.96 Å. All Dy–B bond lengths are 2.96 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent B atoms. All Fe–B bond lengths are 2.00 Å. B is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3FeB7 by Materials Project

Dy3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Dy–B bond distances ranging from 2.61–2.71 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Dy–B bond distances ranging from 2.63–2.67 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. All Fe–B bond lengths are 2.27 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Dy and three B atoms. There is one shorter (1.90 Å) and two longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Dy, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.80 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Dy, two equivalent Fe, and three B atoms. There is one shorter (1.71 Å) and one longer (1.96 Å) B–B bond length. In the fourth B site, B is bonded in a 2-coordinate geometry to four equivalent Dy, two equivalent Fe, and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyFeB4 by Materials Project

DyFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.58–2.70 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 2.19–2.28 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 Dy3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.84 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.79 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 Dy3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.67 Å) and one longer (1.72 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 Dy3+, two equivalent Fe3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗