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All sourcesNASA NTRSDOE OSTI
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 MgS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–S bond lengths are 2.52 Å. There are two inequivalent Co+3.50+ sites. In the first 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 9°. All Co–S bond lengths are 2.26 Å. In the second 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. 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 3-coordinate geometry to three equivalent Co+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 MgCo2S5 by Materials Project

MgCo2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.48–2.99 Å. Co4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.16–2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two equivalent Co4+ atoms to form corner-sharing SMg2Co2 tetrahedra. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three equivalent Co4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Co4+, and one S2- atom. The S–S bond length is 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CoS2)2 by Materials Project

Mg(CoS2)2 is Spinel structured and crystallizes in the cubic Fd-3m 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 CoS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Mg–S bond lengths are 2.44 Å. Co3+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.28 Å. S2- is bonded to one Mg2+ and three equivalent Co3+ atoms to form a mixture of distorted corner and edge-sharing SMgCo3 tetrahedra.

36 MATERIALS SCIENCE↗