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DOE OSTI2020

Materials Data on Be(CoO2)2 by Materials Project

Be(CoO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Be–O bond lengths are 1.71 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent BeO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 1.92 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CoO2)2 by Materials Project

Y(CoO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Co2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CoO2)2 by Materials Project

Y(CoO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.13 Å) and one longer (2.18 Å) Y–O bond lengths. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CoO6 octahedra. There are four shorter (1.98 Å) and two longer (2.04 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCo3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CoO2)2 by Materials Project

Li(CoO2)2 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are sixteen inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the sixth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the seventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the eighth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the ninth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the tenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the eleventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the twelfth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the thirteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. In the fourteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the fifteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.04 Å. In the sixteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ 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 Al(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 Zn(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 Zn(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 K(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 Fe(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 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)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 Al(CoO2)2 by Materials Project

Co2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. Al3+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(CoO2)2 by Materials Project

Co2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.97 Å) and two longer (2.02 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.08 Å) and two longer (2.17 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Co2+ 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 Mn(CoO2)2 by Materials Project

MnCo2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MnO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MnO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the second O2- site, O2- is bonded to one Mn2+ and three Co3+ atoms to form distorted corner-sharing OMnCo3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the sixth O2- site, O2- is bonded to two Mn2+ and two Co3+ atoms to form distorted corner-sharing OMn2Co2 tetrahedra. In the seventh O2- site, O2- is bonded to one Mn2+ and three Co3+ atoms to form distorted OMnCo3 tetrahedra that share corners with two OMn2Co2 tetrahedra, a cornercorner with one OMnCo3 trigonal pyramid, and an edgeedge with one OMn2Co2 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded to two Mn2+ and two Co3+ atoms to form distorted OMn2Co2 tetrahedra that share corners with two OMn2Co2 tetrahedra, a cornercorner with one OMnCo3 trigonal pyramid, and an edgeedge with one OMnCo3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CoO2)2 by Materials Project

ZnCo2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.97 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the tenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.97 Å. In the twelfth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is three shorter (1.95 Å) and one longer (2.03 Å) Co–O bond length. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.96 Å) and one longer (2.04 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.05 Å) and two longer (2.10 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.11 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.09 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are four shorter (2.06 Å) and two longer (2.11 Å) Zn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted OZnCo3 trigonal pyramids that share a cornercorner with one OZn2Co2 tetrahedra and corners with three OCo4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Co3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Co2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted OZnCo3 trigonal pyramids that share corners with five OZnCo3 trigonal pyramids and edges with two equivalent OZn2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted corner-sharing OZnCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Co2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded to four Co3+ atoms to form distorted OCo4 trigonal pyramids that share corners with two equivalent OZn2Co2 tetrahedra and a cornercorner with one OZnCo3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Controlling Cation-Cation Interactions in Uranyl Coordination Dimers by Varying the Length of the Dicarboxylate Linker

The chemistry of linear uranyl(V/VI) dioxo cations, [O yl –U–O yl ] +/2+ , is dominated by coordination of uranium in the equatorial plane. Effects of this constraint were evaluated by experiment and theory for gas-phase mixed-valence U V/VI coordination dimers in which uranyl moieties are linked by alkyl dicarboxylates, [(UO 2 + )(UO 2 2+ )(OOC-(CH 2 ) n-2 -COO 2– ) 2 ] – (n = 3–12). Faster O 2 -addition to dimers with short linkers n = 3 and 4, vs. n ≥ 5, suggests a structural difference. Computed structures with the shortest linkers have bridging dicarboxylates and nearly parallel, non-interacting uranyls. Longer linkers, n = 5–7, accommodate uranyl orientations with distinct U V –U VI end-on cation-cation interactions (CCIs), whereby Lewis base O yl from U V coordinates to the acid U VI , denoted as U V O yl ···U VI . The dimer structure for n = 8 has a U V –U VI side-on diamond-shape CCI, with U V O yl ···U VI and U VI O yl ···U V interactions. Addition of O 2 to the n = 4 and 5 dimers yields [(UO22+)2(OOC-(CH2)n-2-COO2–)2(O2–)]–, with U V oxidized to U VI and O 2 reduced to O 2 – . Whereas O 2 can associate to and oxidize the exposed U V center for dimers with n = 3 and 4, the more crowded U V site in the CCI structures inhibits O 2 addition. Finally, the results demonstrate rational structural control of uranyl-uranyl bonding and reactivity in small coordination complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗