Materials Data on LiCuCO3F by Materials Project

Abstract

LiCuCO3F crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted single-bond geometry to six O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.50–2.61 Å. The Li–F bond length is 1.86 Å. Cu2+ is bonded to three O2- and two equivalent F1- atoms to form distorted corner-sharing CuO3F2 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. Both Cu–F bond lengths are 1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu2+ atoms.