Materials Data on Li2CuF5 by Materials Project

Abstract

Li2CuF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.19 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are three shorter (1.97 Å) and one longer (2.20 Å) Li–F bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.85–1.93 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.84–1.93 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms.