Materials Data on Li2FeCuO4 by Materials Project

Abstract

Li2FeCuO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.07 Å) and two longer (2.29 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.07 Å) and two longer (2.23 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.00 Å) and four longer (2.07 Å) Fe–O bond lengths. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (1.94 Å) and four longer (2.07 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Cu3+ atom to form OLi3Fe2Cu octahedra that share corners with six OLi3Fe2Cu octahedra and edges with twelve OLi3FeCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.07 Å) and one longer (2.29 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Cu3+ atoms to form OLi3FeCu2 octahedra that share corners with six equivalent OLi3FeCu2 octahedra and edges with twelve OLi3Fe2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Cu3+ atom to form OLi3Fe2Cu octahedra that share corners with six OLi3Fe2Cu octahedra and edges with twelve OLi3FeCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Cu3+ atoms to form OLi3FeCu2 octahedra that share corners with six OLi3FeCu2 octahedra and edges with twelve OLi3Fe2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.07 Å) and one longer (2.23 Å) O–Li bond lengths. The O–Fe bond length is 2.00 Å. Both O–Cu bond lengths are 2.07 Å.