Materials Data on LiUBO5 by Materials Project

Abstract

LiUBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one B3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one U6+, and one B3+ atom to form distorted corner-sharing OLi2UB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom.