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DOE OSTI2020

Materials Data on CaCoO3 by Materials Project

CaCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ca–O bond lengths are 2.66 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 CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Co2O5 by Materials Project

Ca2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Co3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3CoO6 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 Ca3CoO6 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 Ca3(CoO3)2 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 Ca3CoO6 by Materials Project

Ca3CoO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. Co is bonded in an octahedral geometry to six equivalent O atoms. All Co–O bond lengths are 1.88 Å. O is bonded to four equivalent Ca and one Co atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3CoO6 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 Ca3Co2O7 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 Ca3Co4O9 by Materials Project

Ca3Co4O9 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with eight equivalent CoO4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.38 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.82 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with four CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.99 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 1.81–1.92 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form distorted corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. In the fourth 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 1.78–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form corner-sharing OCa2Co2 tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OCa3Co tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Co2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two Co3+ atoms to form distorted OCa2Co2 tetrahedra that share corners with seven OCa2Co2 tetrahedra and edges with two OCa3Co tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and three Co3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form a mixture of edge and corner-sharing OCa2Co2 tetrahedra. In the eighth O2- site, O2- is bonded to three Ca2+ and one Co3+ atom to form distorted OCa3Co tetrahedra that share corners with eight OCa2Co2 tetrahedra and edges with two OCa3Co tetrahedra. In the ninth O2- site, O2- is bonded to three Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OCa3Co tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3CoO6 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 Ca2Co2O5 by Materials Project

Ca2Co2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.39 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.84–1.98 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.89–2.02 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.86–2.05 Å. In the fourth Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.87–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoO2)2 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 Ca3(CoO3)2 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 Ca2Co2O5 by Materials Project

Ca2Co2O5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.92–2.13 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.93–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form distorted OCa2Co2 tetrahedra that share corners with eight OCa4Co2 octahedra and corners with two equivalent OCa2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–78°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with two OCa4Co2 octahedra, corners with four OCa2Co2 tetrahedra, edges with two OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form distorted OCa2Co2 tetrahedra that share corners with eight OCa4Co2 octahedra and corners with two equivalent OCa2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–79°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with two OCa4Co2 octahedra, corners with four OCa2Co2 tetrahedra, edges with two OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CoO3 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 Ca2CoO3 by Materials Project

Ca2CoO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca2CoO3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with five CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with five CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 2.21–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Co2+ atom to form OCa4Co square pyramids that share corners with five OCa4Co square pyramids, edges with four equivalent OCa2Co4 octahedra, and edges with four equivalent OCa4Co square pyramids. In the second O2- site, O2- is bonded to two Ca2+ and four equivalent Co2+ atoms to form OCa2Co4 octahedra that share corners with four equivalent OCa2Co4 octahedra, edges with four equivalent OCa2Co4 octahedra, and edges with eight OCa4Co square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and one Co2+ atom to form OCa4Co square pyramids that share corners with five OCa4Co square pyramids, edges with four equivalent OCa2Co4 octahedra, and edges with four equivalent OCa4Co square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Co2O7 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 Ca2Co2O5 by Materials Project

Ca2Co2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.87 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.92 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.91 Å. There are seven inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Co–O bond distances ranging from 1.84–2.17 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Co–O bond distances ranging from 1.93–2.18 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Co–O bond distances ranging from 1.84–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form corner-sharing OCa2Co2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form corner-sharing OCa2Co2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗