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DOE OSTI2020

Materials Data on Mg(VS2)4 by Materials Project

Mg(VS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–S bond lengths are 2.51 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–S bond lengths are 2.40 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six VS6 octahedra. There are two shorter (2.40 Å) and four longer (2.42 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(MnS2)4 by Materials Project

Mg(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Mg–S bond lengths are 2.52 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Mn–S bond lengths are 2.40 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six MnS6 octahedra. There are four shorter (2.36 Å) and two longer (2.37 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(TiS2)4 by Materials Project

Mg(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mg–S bond lengths are 2.59 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CrS2)4 by Materials Project

Mg(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.57 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CoS2)4 by Materials Project

Mg(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form distorted MgS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Mg–S bond lengths are 2.60 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six CoS6 octahedra. There are four shorter (2.25 Å) and two longer (2.26 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Co–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(VS2)4 by Materials Project

Mg(VS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.57 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six VS6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All V–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CoO2)4 by Materials Project

Mg(CoO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Mg–O bond lengths are 2.14 Å. 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 edges with two equivalent MgO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.86 Å) and four longer (1.89 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NiO2)2 by Materials Project

Mg(NiO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There is one shorter (1.97 Å) and three longer (1.98 Å) Mg–O bond length. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMgNi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the third O2- site, O2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMgNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NiO2)2 by Materials Project

Mg(NiO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. All Mg–O bond lengths are 1.99 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 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 distorted MgO6 pentagonal pyramids that share corners with six FeO6 octahedra, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve FeO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six FeO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six FeO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids.

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 Mg(NiO2)4 by Materials Project

Mg(NiO2)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 NiO6 octahedra, edges with three NiO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–55°. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. There are four inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, edges with four NiO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ni–O bond distances ranging from 1.88–1.97 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four NiO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Ni–O bond distances ranging from 1.85–1.93 Å. In the fourth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four NiO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ni+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ni+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ni+3.50+ atoms to form distorted OMgNi3 trigonal pyramids that share corners with two equivalent OMgNi3 trigonal pyramids, edges with two equivalent OMg2Ni3 square pyramids, and edges with two equivalent OMg2Ni3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Ni+3.50+ atoms to form distorted OMg2Ni3 trigonal bipyramids that share corners with two equivalent OMg2Ni3 square pyramids, an edgeedge with one OMg2Ni3 square pyramid, edges with two equivalent OMg2Ni3 trigonal bipyramids, and edges with two equivalent OMgNi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three Ni+3.50+ atoms to form OMg2Ni3 square pyramids that share corners with two equivalent OMg2Ni3 trigonal bipyramids, edges with two equivalent OMg2Ni3 square pyramids, an edgeedge with one OMg2Ni3 trigonal bipyramid, and edges with two equivalent OMgNi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the monoclinic Cm 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 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are two shorter (2.04 Å) and three longer (2.08 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are two shorter (2.04 Å) and three longer (2.08 Å) Mg–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four MgO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.93–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MgO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MgO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four MgO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent OMgFe3 tetrahedra, a cornercorner with one OMg2Fe3 trigonal bipyramid, and edges with two equivalent OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent OMgFe3 tetrahedra, a cornercorner with one OMg2Fe3 trigonal bipyramid, and edges with two equivalent OMg2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form distorted OMg2Fe3 trigonal bipyramids that share a cornercorner with one OMgFe3 tetrahedra, edges with two equivalent OMgFe3 tetrahedra, and edges with four OMg2Fe3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form distorted OMg2Fe3 trigonal bipyramids that share a cornercorner with one OMgFe3 tetrahedra, edges with two equivalent OMgFe3 tetrahedra, and edges with four OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NiO2)2 by Materials Project

Mg(NiO2)2 crystallizes in the orthorhombic Pnma 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 2.19–2.41 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is four shorter (1.92 Å) and two longer (2.00 Å) Ni–O bond length. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ni3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 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 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four MgO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MgO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MgO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four MgO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent OMgFe3 tetrahedra, a cornercorner with one OMg2Fe3 trigonal bipyramid, and edges with two equivalent OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent OMgFe3 tetrahedra, a cornercorner with one OMg2Fe3 trigonal bipyramid, and edges with two equivalent OMg2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form distorted OMg2Fe3 trigonal bipyramids that share a cornercorner with one OMgFe3 tetrahedra, edges with two equivalent OMgFe3 tetrahedra, and edges with four OMg2Fe3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form distorted OMg2Fe3 trigonal bipyramids that share a cornercorner with one OMgFe3 tetrahedra, edges with two equivalent OMgFe3 tetrahedra, and edges with four OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeS2)4 by Materials Project

Mg(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.50- atoms to form MgS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–S bond lengths are 2.59 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six FeS6 octahedra. There are four shorter (2.28 Å) and two longer (2.29 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Fe–S bond lengths are 2.28 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.50+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(MnS2)2 by Materials Project

Mg(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Mg–S bond lengths are 2.45 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent MnS6 octahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Mn–S bond lengths. S2- is bonded to one Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing SMgMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(MnS2)4 by Materials Project

Mg(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mg–S bond lengths are 2.58 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.35 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mn–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗