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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(NiS2)4 by Materials Project

Ca(NiS2)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 NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ni–S bond lengths are 2.26 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six NiS6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Ni–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 Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNi2S5 by Materials Project

CaNi2S5 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 2.77–3.11 Å. Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.20–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ni4+ atoms to form distorted corner-sharing SCa2Ni2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ni4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ni4+, and one S2- atom. The S–S bond length is 2.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiS2)4 by Materials Project

Ca(NiS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiS2)2 by Materials Project

Ca(NiS2)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 NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. All Ca–S bond lengths are 2.61 Å. Ni3+ is bonded to six equivalent S2- atoms to form distorted NiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.29 Å) and two longer (2.46 Å) Ni–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing SCaNi3 tetrahedra.

36 MATERIALS SCIENCE↗