Materials Data on Li5CuHO4 by Materials Project

Abstract

Li5CuHO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Li–H bond length is 2.10 Å. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two equivalent H1+ and three O2- atoms. Both Li–H bond lengths are 2.15 Å. There is one shorter (1.92 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, edges with two equivalent LiO5 square pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.90 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to two Li1+ and one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 49–58°. In the second O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 49–58°. In the third O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the fourth O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OLi5Cu pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom.