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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2CoO3 by Materials Project

Rb2CoO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.32 Å. Co4+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There is one shorter (1.80 Å) and four longer (1.90 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Rb1+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CoO3 by Materials Project

Rb2CoO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.03 Å. In the second Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one CoO4 tetrahedra, edges with three equivalent RbO7 pentagonal bipyramids, and edges with four equivalent CoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.92–3.01 Å. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with two equivalent CoO4 tetrahedra, and edges with four equivalent RbO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CoO3 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 Rb2CoO3 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 Rb2CoO3 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 Rb2CoO3 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↗