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Results for “Cs-Fe-O”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs4Fe2O5 by Materials Project

Cs4Fe2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.28 Å. Fe3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Fe2O5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5FeO4 by Materials Project

Cs5FeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.77–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.22 Å. In the fourth 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 3.01–3.45 Å. In the fifth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–2.97 Å. Fe3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗