Materials Data on K3FeO3 by Materials Project

Abstract

K3FeO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.92 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.77 Å) and two longer (2.84 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. Fe3+ is bonded to four O2- atoms to form edge-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Fe3+ atoms.