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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(FeS2)4 by Materials Project

Ca(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S+1.50- atoms. All Ca–S bond lengths are 2.80 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 edge-sharing FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.30 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 edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.26 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 Ca2+ 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 Ca(FeS2)2 by Materials Project

Ca(FeS2)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 FeS6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. All Ca–S bond lengths are 2.61 Å. Fe3+ is bonded to six equivalent S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent FeS6 octahedra. There are two shorter (2.33 Å) and four longer (2.34 Å) Fe–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFe2S5 by Materials Project

CaFe2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.25 Å. Fe2+ is bonded to five S+1.20- atoms to form a mixture of distorted corner and edge-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.09–2.27 Å. There are three inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Fe2+ atoms. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Fe2+ atoms. In the third S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗