Materials Data on Li3CuF4 by Materials Project

Abstract

Li3CuF4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent CuF4 tetrahedra and corners with eight equivalent LiF4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.90 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent CuF4 tetrahedra and corners with eight LiF4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.92 Å) Li–F bond length. Cu1+ is bonded to four F1- atoms to form CuF4 tetrahedra that share corners with twelve LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 2.09–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Cu1+ atom to form corner-sharing FLi3Cu tetrahedra. In the second F1- site, F1- is bonded to three Li1+ and one Cu1+ atom to form corner-sharing FLi3Cu tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one Cu1+ atom to form corner-sharing FLi3Cu tetrahedra.