Materials Data on Li2Fe2NiO6 by Materials Project
Li2Fe2NiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.08 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with three equivalent FeO6 octahedra and edges with three equivalent NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.10 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Ni4+ atom to form a mixture of distorted corner and edge-sharing OLi2Fe2Ni trigonal bipyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni4+ atom.