Materials Data on Li2U2O5 by Materials Project

Abstract

Li2U2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Li–O bond lengths are 2.51 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.90 Å. U4+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are four shorter (2.13 Å) and one longer (2.16 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing OLi2U2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Li1+ and two equivalent U4+ atoms.