Materials Data on Li6CuO4 by Materials Project
Li6CuO4 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.08 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Cu–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cu pentagonal bipyramids. In the second O2- site, O2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cu pentagonal bipyramids.