DOI: 10.17188/1705694
title: Materials Data on Li3Fe(CuO2)4 by Materials Project

description: Li3Fe(CuO2)4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.14–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.12 Å) and two longer (2.22 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. All Fe–O bond lengths are 2.06 Å. There are three inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (1.98 Å) and two longer (2.36 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (1.92 Å) and four longer (2.19 Å) Cu–O bond lengths. In the third Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Cu–O bond distances ranging from 2.04–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Cu+2.50+ atoms to form OLi3FeCu2 octahedra that share corners with six equivalent OLi3FeCu2 octahedra and edges with twelve OLi2FeCu3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and three Cu+2.50+ atoms to form OLi2FeCu3 octahedra that share corners with six equivalent OLi2FeCu3 octahedra and edges with twelve OLi3FeCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Cu+2.50+ atoms to form distorted OLi2Cu4 octahedra that share corners with six equivalent OLi2Cu4 octahedra and edges with twelve OLi3FeCu2 octahedra. The corner-sharing octahedral tilt angles are 0°.