Materials Data on Li9Cu2(HO2)4 by Materials Project

Li9Cu2(HO2)4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the third 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 1.95–2.08 Å. In the fourth 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 1.90–2.18 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) Cu–O bond length. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) Cu–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.50+ atom. In the second O2- site, O2- is bonded to four Li1+ and one Cu+1.50+ atom to form corner-sharing OLi4Cu trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.50+ atom. In the fifth O2- site, O2- is bonded to four Li1+ and one Cu+1.50+ atom to form corner-sharing OLi4Cu trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom.