Materials Data on LiCuF3 by Materials Project

Abstract

LiCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.57 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cu–F bond distances ranging from 1.93–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cu–F bond distances ranging from 1.94–2.20 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cu–F bond distances ranging from 1.94–2.29 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cu–F bond distances ranging from 1.90–2.43 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and two Cu2+ atoms to form distorted corner-sharing FLi2Cu2 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms.