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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
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
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
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
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
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.
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.
MnCo2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.03 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.04 Å. O2- is bonded to one Mn2+ and three equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OMnCo3 trigonal pyramids.
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.
NaCo2O4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of one NaCo2O4 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent CoO6 octahedra, edges with six equivalent CoO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.36 Å) and four longer (2.38 Å) Na–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.88–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.50+ atoms to form a mixture of edge, corner, and face-sharing ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.
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.
MgCo2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.15–2.63 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ 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 50–61°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the second Co3+ site, Co3+ 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 50–61°. There are a spread of Co–O bond distances ranging from 1.88–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Co3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Co3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and three Co3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Co3+ atoms.
NaCo2O4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three NaCo2O4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with nine CoO6 octahedra, edges with three equivalent CoO6 octahedra, edges with six equivalent NaO6 pentagonal pyramids, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are three shorter (2.35 Å) and three longer (2.42 Å) Na–O bond lengths. There are two 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 three equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are three shorter (1.93 Å) and three longer (2.11 Å) Co–O bond lengths. 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 equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (1.94 Å) and three longer (2.08 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Co+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.50+ atoms to form edge-sharing ONa3Co3 octahedra.
CaCo2O4 crystallizes in the orthorhombic Pmmn 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 pentagonal pyramids that share corners with six equivalent CoO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are two shorter (2.33 Å) and four longer (2.40 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.40 Å) Ca–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six CoO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.91–2.11 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six CoO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form OCaCo3 trigonal pyramids that share corners with four equivalent OCa2Co3 trigonal bipyramids, corners with three equivalent OCaCo3 trigonal pyramids, and edges with four equivalent OCa2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Ca2+ and three Co3+ atoms to form OCa2Co3 trigonal bipyramids that share corners with five equivalent OCa2Co3 trigonal bipyramids, corners with two equivalent OCaCo3 trigonal pyramids, edges with four equivalent OCa2Co3 trigonal bipyramids, and edges with two equivalent OCaCo3 trigonal pyramids.
MgCo2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent CoO6 octahedra, edges with six CoO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–15°. There are two shorter (2.05 Å) and four longer (2.21 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve CoO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are two shorter (2.07 Å) and four longer (2.21 Å) Mg–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Co3+ atoms to form OMgCo3 trigonal pyramids that share corners with four equivalent OMg2Co3 trigonal bipyramids, corners with three equivalent OMgCo3 trigonal pyramids, and edges with four equivalent OMg2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Mg2+ and three Co3+ atoms to form OMg2Co3 trigonal bipyramids that share corners with five equivalent OMg2Co3 trigonal bipyramids, corners with two equivalent OMgCo3 trigonal pyramids, edges with four equivalent OMg2Co3 trigonal bipyramids, and edges with two equivalent OMgCo3 trigonal pyramids.
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.
MgCo2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six CoO6 octahedra, edges with three CoO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. There are two shorter (2.01 Å) and three longer (2.04 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six CoO6 octahedra, edges with three CoO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. There are a spread of Mg–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four CoO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Co–O bond distances ranging from 1.85–2.13 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with four MgO5 square pyramids, edges with four CoO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Co–O bond distances ranging from 1.88–2.01 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with four MgO5 square pyramids, edges with four CoO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Co–O bond distances ranging from 1.88–2.01 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four CoO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Co–O bond distances ranging from 1.84–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Co3+ atoms to form OMgCo3 trigonal pyramids that share corners with two equivalent OMg2Co3 square pyramids, a cornercorner with one OMg2Co3 trigonal bipyramid, corners with two equivalent OMgCo3 trigonal pyramids, edges with three OMg2Co3 square pyramids, and edges with two equivalent OMg2Co3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Co3+ atoms to form OMgCo3 trigonal pyramids that share corners with two equivalent OMg2Co3 square pyramids, a cornercorner with one OMg2Co3 trigonal bipyramid, corners with two equivalent OMgCo3 trigonal pyramids, edges with three OMg2Co3 square pyramids, and edges with two equivalent OMg2Co3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and three Co3+ atoms to form OMg2Co3 square pyramids that share corners with two equivalent OMg2Co3 trigonal bipyramids, corners with two equivalent OMgCo3 trigonal pyramids, edges with four OMg2Co3 square pyramids, an edgeedge with one OMg2Co3 trigonal bipyramid, and edges with three OMgCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Co3+ atoms to form distorted OMg2Co3 trigonal bipyramids that share corners with two equivalent OMg2Co3 square pyramids, a cornercorner with one OMgCo3 trigonal pyramid, an edgeedge with one OMg2Co3 square pyramid, edges with four OMg2Co3 trigonal bipyramids, and edges with two equivalent OMgCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three Co3+ atoms to form OMg2Co3 square pyramids that share corners with two equivalent OMg2Co3 trigonal bipyramids, corners with two equivalent OMgCo3 trigonal pyramids, edges with four OMg2Co3 square pyramids, an edgeedge with one OMg2Co3 trigonal bipyramid, and edges with three OMgCo3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three Co3+ atoms to form distorted OMg2Co3 trigonal bipyramids that share corners with two equivalent OMg2Co3 square pyramids, a cornercorner with one OMgCo3 trigonal pyramid, an edgeedge with one OMg2Co3 square pyramid, edges with four OMg2Co3 trigonal bipyramids, and edges with two equivalent OMgCo3 trigonal pyramids.
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.