DOE OSTI2020
Li3(CuO)4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Li–O bond length. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+1.25+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with three equivalent OLi3Cu2 trigonal bipyramids, and edges with two equivalent OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cu+1.25+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi3Cu2 trigonal bipyramids, and edges with four equivalent OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu+1.25+ atoms.