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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(CoO2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(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 Mg(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 Mg(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 Mg(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 Mg(CoO2)2 by Materials Project

MgCo2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mg–O bond distances ranging from 1.94–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.08 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.10 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. 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 two equivalent MgO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the fifth 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 MgO6 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 four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. 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 MgO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Co–O bond length. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the ninth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.85 Å) and two longer (1.94 Å) Co–O bond length. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.99 Å. In the eleventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.86 Å) and two longer (1.94 Å) Co–O bond length. In the twelfth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Co–O bond distances ranging from 1.89–1.97 Å. 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 Mg2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Co3+ atoms to form distorted corner-sharing OMgCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Co3+ atoms to form distorted corner-sharing OMg2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CoO2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CoO2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗