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All sourcesNASA NTRSDOE OSTI
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 2.54 Å. There are two inequivalent Cr+3.50+ sites. In the first 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 2.39 Å. In the second 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 (2.38 Å) and four longer (2.40 Å) Cr–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 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(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 MgCr2S5 by Materials Project

MgCr2S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.69–3.03 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.69–3.03 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.14–2.33 Å. In the second Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.12–2.33 Å. In the third Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.12–2.34 Å. In the fourth Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.12–2.34 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Cr4+ atoms to form distorted corner-sharing SMg2Cr2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mg2+ and two Cr4+ atoms to form distorted corner-sharing SMg2Cr2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CrS2)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↗