Materials Data on LiCuHCO4 by Materials Project

Abstract

LiCuCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Cu2+, and one H1+ atom.