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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UReB3 by Materials Project

UReB3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are six shorter (2.58 Å) and six longer (2.75 Å) U–B bond lengths. Re3+ is bonded to six equivalent B3- atoms to form face-sharing ReB6 octahedra. All Re–B bond lengths are 2.32 Å. B3- is bonded in a 8-coordinate geometry to four equivalent U6+, two equivalent Re3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UReB4 by Materials Project

UReB4 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 2.64–2.77 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.29–2.42 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 Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent U3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 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 U3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 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 Re3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2ReB6 by Materials Project

U2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of U–B bond distances ranging from 2.62–2.78 Å. In the second U+4.50+ site, U+4.50+ is bonded in a 12-coordinate geometry to one U+4.50+ and twelve B2- atoms. The U–U bond length is 2.52 Å. There are a spread of U–B bond distances ranging from 2.61–2.72 Å. Re3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 8-coordinate geometry to six U+4.50+ and two B2- atoms. Both B–B bond lengths are 1.69 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent U+4.50+, two equivalent Re3+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the fourth B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.82 Å. In the sixth B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms.

36 MATERIALS SCIENCE↗