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DOE OSTI2020

Materials Data on Ca3(CoO3)2 by Materials Project

Ca3Co2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form face-sharing CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoO2)2 by Materials Project

CaCo2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Ca–O bond lengths are 2.20 Å. Co3+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent CoO6 octahedra. There are four shorter (1.91 Å) and two longer (2.39 Å) Co–O bond lengths. O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCo2O5 by Materials Project

CaCo2O5 crystallizes in the orthorhombic Pmmn 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 2.41–2.51 Å. Co4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co4+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoO2)2 by Materials Project

CaCo2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.15 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 1.96 Å. O2- is bonded to one Ca2+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OCaCo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoO2)4 by Materials Project

Ca(CoO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.52–2.81 Å. There are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.77–1.94 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoO2)2 by Materials Project

CaCo2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.29–2.67 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 2.28–2.68 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four CoO6 octahedra and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.84–2.01 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. In the fourth Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four CoO6 octahedra and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.85–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form distorted OCaCo3 trigonal pyramids that share corners with two equivalent OCa2Co3 square pyramids, corners with two equivalent OCaCo3 trigonal pyramids, and edges with three OCa2Co3 square pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form distorted OCaCo3 trigonal pyramids that share corners with two equivalent OCa2Co3 square pyramids, corners with two equivalent OCaCo3 trigonal pyramids, and edges with three OCa2Co3 square pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Co3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Co3+ atoms to form OCa2Co3 square pyramids that share corners with two equivalent OCaCo3 trigonal pyramids, edges with four OCa2Co3 square pyramids, and edges with three OCaCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Co3+ atoms to form OCa2Co3 square pyramids that share corners with two equivalent OCaCo3 trigonal pyramids, edges with four OCa2Co3 square pyramids, and edges with three OCaCo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(CoO3)2 by Materials Project

Ca3Co2O6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca3Co2O6 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.12–2.40 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.16–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.19–2.30 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.12 Å. In the second Co3+ site, Co3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OCa4Co square pyramids. In the second O2- site, O2- is bonded to four Ca2+ and one Co3+ atom to form a mixture of edge and corner-sharing OCa4Co square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co3+ atom. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to two Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCoO2 by Materials Project

CaCoO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CoO4 trigonal pyramids, edges with seven CaO6 octahedra, and an edgeedge with one CoO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ca–O bond distances ranging from 2.28–2.83 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CoO4 trigonal pyramids, edges with seven CaO6 octahedra, and edges with three equivalent CoO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four CaO6 octahedra, corners with two equivalent CoO4 trigonal pyramids, and edges with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–85°. There are a spread of Co–O bond distances ranging from 1.96–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Co2+ atoms to form distorted OCaCo3 tetrahedra that share corners with two equivalent OCa5Co octahedra, corners with six OCa3Co2 square pyramids, corners with two equivalent OCaCo3 tetrahedra, an edgeedge with one OCa5Co octahedra, and an edgeedge with one OCa3Co2 square pyramid. The corner-sharing octahedra tilt angles range from 13–82°. In the second O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Co2+ atoms to form OCa3Co2 square pyramids that share corners with two equivalent OCa5Co octahedra, corners with three equivalent OCa3Co2 square pyramids, corners with two equivalent OCaCo3 tetrahedra, edges with three equivalent OCa5Co octahedra, and edges with four equivalent OCa3Co2 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the third O2- site, O2- is bonded to three Ca2+ and two equivalent Co2+ atoms to form distorted OCa3Co2 square pyramids that share corners with two equivalent OCa5Co octahedra, corners with three equivalent OCa3Co2 square pyramids, corners with four equivalent OCaCo3 tetrahedra, edges with three equivalent OCa5Co octahedra, edges with two equivalent OCa3Co2 square pyramids, and an edgeedge with one OCaCo3 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Co2+ atom to form distorted OCa5Co octahedra that share corners with four OCa3Co2 square pyramids, corners with two equivalent OCaCo3 tetrahedra, edges with four equivalent OCa5Co octahedra, edges with six OCa3Co2 square pyramids, and an edgeedge with one OCaCo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCoO3 by Materials Project

CaCoO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CaCoO3 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with four equivalent CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are one shorter (2.16 Å) and four longer (2.26 Å) Ca–O bond lengths. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.61–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Co4+ atom to form a mixture of edge and corner-sharing OCa4Co square pyramids. In the second O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the third O2- site, O2- is bonded to one Ca2+ and four equivalent Co4+ atoms to form OCaCo4 square pyramids that share corners with four equivalent OCaCo4 square pyramids and edges with eight OCa4Co square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCoO2 by Materials Project

CaCoO2 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 to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CoO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent CoO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.70 Å. In the second 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 2.28–2.66 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 2.18–3.02 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 2.29–2.54 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.98–2.11 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent CoO5 square pyramids, and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 1.87–2.04 Å. In the fourth Co2+ site, Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Co2+ atom to form distorted OCa4Co trigonal bipyramids that share a cornercorner with one OCaCo3 tetrahedra, corners with two equivalent OCa5 trigonal bipyramids, edges with two equivalent OCa4Co trigonal bipyramids, and edges with two equivalent OCa2Co2 trigonal pyramids. In the second O2- site, O2- is bonded to five Ca2+ atoms to form distorted OCa5 trigonal bipyramids that share corners with two equivalent OCa2Co3 square pyramids, corners with two equivalent OCaCo3 tetrahedra, corners with two equivalent OCa4Co trigonal bipyramids, corners with two equivalent OCa2Co2 trigonal pyramids, an edgeedge with one OCa2Co3 square pyramid, and edges with two equivalent OCa5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Co2+ atoms to form distorted OCa2Co3 square pyramids that share corners with two equivalent OCa5 trigonal bipyramids, edges with two equivalent OCa2Co3 square pyramids, edges with two equivalent OCaCo3 tetrahedra, and an edgeedge with one OCa5 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Co2+ atoms. In the sixth O2- site, O2- is bonded to one Ca2+ and three Co2+ atoms to form OCaCo3 tetrahedra that share corners with two equivalent OCaCo3 tetrahedra, corners with three OCa4Co trigonal bipyramids, corners with two equivalent OCa2Co2 trigonal pyramids, and edges with two equivalent OCa2Co3 square pyramids. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Co2+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two equivalent Co2+ atoms to form OCa2Co2 trigonal pyramids that share corners with two equivalent OCaCo3 tetrahedra, corners with two equivalent OCa5 trigonal bipyramids, corners with two equivalent OCa2Co2 trigonal pyramids, and edges with two equivalent OCa4Co trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Co3O8 by Materials Project

Ca2Co3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven CoO6 octahedra, edges with three CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.86–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Co4+ atoms to form a mixture of distorted edge and corner-sharing OCaCo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Co4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Co2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on CaCo5O7 by Materials Project

CaCo5O7 crystallizes in the orthorhombic Cmcm 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 2.34–2.73 Å. There are three inequivalent Co+2.40+ sites. In the first Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 2.01–2.20 Å. In the second Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. In the third Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.09 Å) and four longer (2.16 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Co+2.40+ atoms to form distorted OCaCo5 octahedra that share corners with four OCaCo5 octahedra, corners with four equivalent OCa2Co3 square pyramids, edges with seven OCo6 octahedra, edges with three equivalent OCa2Co3 square pyramids, and edges with two equivalent OCa2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co+2.40+ atoms to form distorted OCa2Co2 tetrahedra that share corners with two equivalent OCo6 octahedra, corners with eight equivalent OCa2Co3 square pyramids, corners with two equivalent OCa2Co2 tetrahedra, edges with four equivalent OCaCo5 octahedra, and edges with two equivalent OCa2Co3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to six Co+2.40+ atoms to form OCo6 octahedra that share corners with four OCo6 octahedra, a cornercorner with one OCa2Co3 square pyramid, a cornercorner with one OCa2Co2 tetrahedra, edges with ten OCaCo5 octahedra, and edges with two equivalent OCa2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Co+2.40+ atoms to form distorted OCa2Co3 square pyramids that share corners with five OCo6 octahedra, corners with two equivalent OCa2Co3 square pyramids, corners with four equivalent OCa2Co2 tetrahedra, edges with five OCaCo5 octahedra, edges with three equivalent OCa2Co3 square pyramids, and an edgeedge with one OCa2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 7–42°.

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↗
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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↗