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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(CoS2)2 by Materials Project

Ca(CoS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. All Ca–S bond lengths are 2.61 Å. Co3+ is bonded to six equivalent S2- atoms to form distorted CoS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CoS6 octahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Co–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing SCaCo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCo2S5 by Materials Project

CaCo2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.14 Å. Co4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.10–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Co4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Co4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoS2)4 by Materials Project

Ca(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ca–S bond lengths are 2.66 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 CaS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–S bond lengths are 2.23 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 CaS6 octahedra and edges with six CoS6 octahedra. All Co–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗