Materials Data on ZrUB24 by Materials Project

Abstract

UZrB24 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. There are twelve shorter (2.75 Å) and twelve longer (2.76 Å) U–B bond lengths. Zr2+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. All Zr–B bond lengths are 2.76 Å. There are three inequivalent B+0.25- sites. In the first B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to one U4+, one Zr2+, and five B+0.25- atoms. There are a spread of B–B bond distances ranging from 1.70–1.79 Å. In the second B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent Zr2+ and five B+0.25- atoms. There is one shorter (1.67 Å) and two longer (1.79 Å) B–B bond length. In the third B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent U4+ and five B+0.25- atoms. There is one shorter (1.68 Å) and two longer (1.79 Å) B–B bond length.