Materials Data on K6Fe2O5 by Materials Project

Abstract

K6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form distorted edge-sharing KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.62–2.82 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.88 Å) and two longer (3.18 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.01 Å. In the fourth 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 2.64–3.13 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Fe2+ atom.