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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(TiS2)2 by Materials Project

Ca(TiS2)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 TiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. All Ca–S bond lengths are 2.63 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are four shorter (2.52 Å) and two longer (2.54 Å) Ti–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SCaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TiS2)2 by Materials Project

Ca(TiS2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.62 Å) and one longer (2.63 Å) Ca–S bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. In the second Ti3+ site, Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted edge and corner-sharing SCaTi3 tetrahedra. In the second S2- site, S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SCaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TiS2)2 by Materials Project

Ca(TiS2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.76 Å) and two longer (2.78 Å) Ca–S bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.44 Å) and four longer (2.49 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with four equivalent CaS6 octahedra and edges with six TiS6 octahedra. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Ti3+ atoms to form a mixture of edge and corner-sharing SCa2Ti3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗