Materials Data on Ca(TiS2)2 by Materials Project

Abstract

Ca(TiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.75–2.79 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (2.30 Å) and two longer (2.41 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CaS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.52–2.56 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 Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti3+ atoms.