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.