Materials Data on LiCu2F4 by Materials Project

Abstract

LiCu2F4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 2.03–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.04–2.73 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Cu–F bond distances ranging from 1.99–2.58 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Cu–F bond distances ranging from 2.00–2.58 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cu–F bond distances ranging from 2.00–2.57 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cu–F bond distances ranging from 2.00–2.57 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form corner-sharing FLi2Cu2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form corner-sharing FLi2Cu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and four Cu+1.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and four Cu+1.50+ atoms.