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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U5(B12Mo5)2 by Materials Project

U5(Mo5B12)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent U+3.20+ sites. In the first U+3.20+ site, U+3.20+ is bonded in a 11-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.61–2.84 Å. In the second U+3.20+ site, U+3.20+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.63–2.92 Å. In the third U+3.20+ site, U+3.20+ is bonded in a 8-coordinate geometry to thirteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.72–3.19 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.34 Å. In the second Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.27–2.32 Å. In the third Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.26–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.26–2.37 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to eight B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.37 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are four shorter (2.38 Å) and two longer (2.41 Å) Mo–B bond lengths. There are fourteen inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U+3.20+, four Mo2+, and three B+1.50- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U+3.20+, five Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.89 Å. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to three equivalent U+3.20+, three equivalent Mo2+, and three B+1.50- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three U+3.20+, three Mo2+, and three B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the fifth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to three U+3.20+, three Mo2+, and three B+1.50- atoms. The B–B bond length is 1.80 Å. In the sixth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U+3.20+, four Mo2+, and three B+1.50- atoms. There is two shorter (1.84 Å) and one longer (1.91 Å) B–B bond length. In the seventh B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three U+3.20+, three Mo2+, and three B+1.50- atoms. Both B–B bond lengths are 1.82 Å. In the eighth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two U+3.20+, five Mo2+, and two equivalent B+1.50- atoms. In the ninth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to three U+3.20+, three Mo2+, and three B+1.50- atoms. In the tenth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two U+3.20+, five Mo2+, and two equivalent B+1.50- atoms. In the eleventh B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U+3.20+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.77 Å. In the twelfth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to three equivalent U+3.20+, three equivalent Mo2+, and three B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the thirteenth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent U+3.20+, two equivalent Mo2+, and three B+1.50- atoms. Both B–B bond lengths are 1.78 Å. In the fourteenth B+1.50- site, B+1.50- is bonded in a 2-coordinate geometry to two equivalent U+3.20+, four equivalent Mo2+, and two equivalent B+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UB4Mo by Materials Project

UMoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.67–2.81 Å. Mo2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.45 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 U4+, two equivalent Mo2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.75–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent U4+, two equivalent Mo2+, 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 U4+, four equivalent Mo2+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent U4+, two equivalent Mo2+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2B6Mo by Materials Project

U2MoB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of U–B bond distances ranging from 2.64–2.80 Å. In the second U3+ site, U3+ is bonded in a 12-coordinate geometry to one U3+ and twelve B2- atoms. The U–U bond length is 2.53 Å. There are a spread of U–B bond distances ranging from 2.63–2.74 Å. Mo6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Mo–B bond distances ranging from 2.38–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent U3+, two equivalent Mo6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four U3+, two equivalent Mo6+, and three B2- atoms. There is one shorter (1.69 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four U3+, two equivalent Mo6+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 3-coordinate geometry to four U3+, two equivalent Mo6+, and three B2- atoms. There is one shorter (1.68 Å) and one longer (1.82 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four U3+, two equivalent Mo6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 8-coordinate geometry to six U3+ and two B2- atoms.

36 MATERIALS SCIENCE↗