Materials Data on Li5Cu(HO2)2 by Materials Project

Abstract

Li5Cu(HO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.15 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. There is one shorter (1.93 Å) and one longer (1.99 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, faces with two equivalent LiO6 octahedra, and faces with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.82 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Cu1+ atom to form corner-sharing OLi5Cu octahedra. The corner-sharing octahedral tilt angles are 27°.