DOI: 10.17188/1281424
title: Materials Data on U5(B12Mo5)2 by Materials Project

description: 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.