Materials Data on Cs6Fe2O5 by Materials Project
Cs6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.06 Å) and two longer (3.44 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.22 Å. In the fourth Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.15 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 (1.91 Å) and one longer (1.96 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 (1.91 Å) and one longer (1.95 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom.