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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UFe3B2 by Materials Project

UFe3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, twelve equivalent Fe, and six equivalent B atoms. Both U–U bond lengths are 2.83 Å. All U–Fe bond lengths are 2.93 Å. All U–B bond lengths are 2.96 Å. Fe is bonded in a square co-planar geometry to four equivalent U and four equivalent B atoms. All Fe–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(FeB3)2 by Materials Project

UFe2B6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to sixteen B2- atoms. There are a spread of U–B bond distances ranging from 2.66–2.89 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.18 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 6-coordinate geometry to three equivalent U6+, three equivalent Fe3+, and three B2- atoms. There is one shorter (1.70 Å) and two longer (1.79 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent U6+, four equivalent Fe3+, and three B2- atoms. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UFeB4 by Materials Project

UFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.57–2.69 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 2.20–2.28 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 U3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.77 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 U3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.74 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 U3+, two equivalent Fe3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗