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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCoO3 by Materials Project

BaCoO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.87–3.02 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. All Co–O bond lengths are 1.89 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCoO2 by Materials Project

BaCoO2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.04 Å) Co–O bond length. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CoO2)4 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 Ba2Co2O5 by Materials Project

Ba2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.07 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.01 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.78–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCoO3 by Materials Project

BaCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ba–O bond lengths are 2.82 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCoO2 by Materials Project

BaCoO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.99 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCoO2 by Materials Project

BaCoO2 is Cuprite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight barium molecules and one Lix0CoO2 framework. In the Lix0CoO2 framework, Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.87 Å. O2- is bonded in a linear geometry to two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CoO4 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 Ba2CoO4 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 Ba3Co10O17 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 Ba3CoO5 by Materials Project

Ba3CoO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (3.07 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. Co4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Co5O14 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↗