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DOE OSTI2020

Materials Data on MgCo2O5 by Materials Project

MgCo2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.45 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.94 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Co4+ atoms to form distorted corner-sharing OMg2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CoO2)4 by Materials Project

Mg(CoO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 11–56°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 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 CoO6 octahedra that share corners with four CoO6 octahedra, edges with four CoO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–O bond distances ranging from 1.81–1.99 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 four CoO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four CoO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Co–O bond distances ranging from 1.86–2.02 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 four CoO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.79–1.93 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 four CoO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four CoO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Co–O bond distances ranging from 1.85–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Co+3.50+ atoms to form distorted OMgCo3 trigonal pyramids that share corners with two equivalent OMgCo3 trigonal pyramids, edges with two equivalent OMg2Co3 square pyramids, and edges with two equivalent OMg2Co3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Co+3.50+ atoms to form distorted OMg2Co3 trigonal bipyramids that share corners with two equivalent OMg2Co3 square pyramids, an edgeedge with one OMg2Co3 square pyramid, edges with two equivalent 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 Co+3.50+ atoms to form OMg2Co3 square pyramids that share corners with two equivalent OMg2Co3 trigonal bipyramids, edges with two equivalent OMg2Co3 square pyramids, an edgeedge with one OMg2Co3 trigonal bipyramid, and edges with two equivalent OMgCo3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCoO2 by Materials Project

MgCoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one CoO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one CoO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MgO5 trigonal bipyramids, corners with four CoO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.96–2.00 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MgO5 trigonal bipyramids, corners with four CoO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.96–2.00 Å. There are four 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 1.94–2.14 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO4 tetrahedra, edges with two equivalent CoO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.04–2.32 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO4 tetrahedra, edges with two equivalent CoO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.03–2.31 Å. In the fourth 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 1.94–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Co2+ atoms to form distorted OMgCo3 tetrahedra that share corners with two equivalent OMgCo3 tetrahedra, corners with four OMg3Co2 trigonal bipyramids, and an edgeedge with one OMg3Co2 trigonal bipyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Co2+ atoms to form distorted OMgCo3 tetrahedra that share corners with two equivalent OMgCo3 tetrahedra, corners with four OMg3Co2 trigonal bipyramids, and an edgeedge with one OMg3Co2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to three Mg2+ and two equivalent Co2+ atoms to form distorted OMg3Co2 trigonal bipyramids that share corners with four OMgCo3 tetrahedra, an edgeedge with one OMgCo3 tetrahedra, and edges with two equivalent OMg3Co2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Co2+ atoms. In the seventh O2- site, O2- is bonded to three Mg2+ and two equivalent Co2+ atoms to form distorted OMg3Co2 trigonal bipyramids that share corners with four OMgCo3 tetrahedra, an edgeedge with one OMgCo3 tetrahedra, and edges with two equivalent OMg3Co2 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Co2+ atoms.

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↗
DOE OSTI2020

Materials Data on MgCoO2 by Materials Project

MgCoO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MgO6 octahedra, edges with five MgO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.12–2.20 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MgO6 octahedra, edges with five MgO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.12–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and five Co2+ atoms to form OMgCo5 octahedra that share corners with six OMg3Co3 octahedra and edges with twelve OMgCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three Co2+ atoms to form a mixture of edge and corner-sharing OMg3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Mg2+ and three equivalent Co2+ atoms to form a mixture of edge and corner-sharing OMg3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to five Mg2+ and one Co2+ atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Co3O8 by Materials Project

Mg2Co3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is four shorter (1.86 Å) and two longer (1.91 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Co4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Co4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Co2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Co2O5 by Materials Project

Mg2Co2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.26 Å. 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 four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.92 Å) and four longer (1.95 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.84–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Co3+ atoms to form distorted corner-sharing OMg2Co2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Co3+ atoms to form distorted corner-sharing OMg2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Co2O7 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↗