Materials Data on Li3Cu5O4 by Materials Project

Abstract

Li3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.43 Å. In the second Li1+ site, Li1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. There are one shorter (1.94 Å) and one longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.89 Å) and one longer (1.93 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu1+ atoms to form OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with three equivalent OLi2Cu3 trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. In the second O2- site, O2- is bonded to two Li1+ and three Cu1+ atoms to form OLi2Cu3 trigonal bipyramids that share corners with two equivalent OLi4Cu2 octahedra, corners with three equivalent OLi3Cu2 trigonal bipyramids, and an edgeedge with one OLi3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–66°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cu1+ atoms. In the fourth O2- site, O2- is bonded to four Li1+ and two Cu1+ atoms to form distorted OLi4Cu2 octahedra that share corners with three OLi3Cu2 trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and an edgeedge with one OLi3Cu2 trigonal bipyramid.