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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2CrO4 by Materials Project

Cs2CrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.52 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Cr2O7 by Materials Project

Cs6Cr2O7 crystallizes in the monoclinic P2_1/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 3.04–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.65 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 3.06–3.59 Å. Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.79–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four Cs1+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCr3O8 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 Cs2Cr4O13 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↗