Materials Data on Pu2ReB6 by Materials Project

Abstract

Pu2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pu+4.50+ sites. In the first Pu+4.50+ site, Pu+4.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of Pu–B bond distances ranging from 2.65–2.79 Å. In the second Pu+4.50+ site, Pu+4.50+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Pu–B bond distances ranging from 2.63–2.70 Å. Re3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 8-coordinate geometry to six Pu+4.50+ and two B2- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Pu+4.50+, two equivalent Re3+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.83 Å. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+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 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms.