Materials Data on LiUP(H4O5)2 by Materials Project

Abstract

Li(H2O)4UPO6 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of two Li(H2O)4 clusters and one UPO6 sheet oriented in the (0, 0, 1) direction. In each Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.99 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.81 Å) and four longer (2.31 Å) U–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.