Materials Data on KLi2FeO3 by Materials Project

KLi2FeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.89 Å. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.95 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Li1+, and two equivalent Fe3+ atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Li1+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Fe3+ atom.