Materials Data on Li7CuO4 by Materials Project

Abstract

Li7CuO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one Cu1+ and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiCuO4 tetrahedra. The Li–Cu bond length is 2.38 Å. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to one Cu1+ and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiCuO4 tetrahedra. The Li–Cu bond length is 2.38 Å. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to two equivalent Cu1+ and four equivalent O2- atoms to form distorted LiCu2O4 tetrahedra that share corners with ten LiO4 tetrahedra and edges with twelve LiCuO4 tetrahedra. Both Li–Cu bond lengths are 2.37 Å. All Li–O bond lengths are 2.06 Å. In the fifth Li1+ site, Li1+ is bonded to one Cu1+ and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiCuO4 tetrahedra. The Li–Cu bond length is 2.38 Å. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to one Cu1+ and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiCuO4 tetrahedra. The Li–Cu bond length is 2.38 Å. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. Cu1+ is bonded in a 4-coordinate geometry to six Li1+ and four equivalent O2- atoms. All Cu–O bond lengths are 2.13 Å. O2- is bonded in a body-centered cubic geometry to seven Li1+ and one Cu1+ atom.