Materials Data on CsTaS3 by Materials Project

Abstract

CsTaS3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent S2- atoms to form CsS12 cuboctahedra that share corners with six equivalent CsS12 cuboctahedra, corners with six equivalent TaS6 octahedra, faces with eight equivalent CsS12 cuboctahedra, and faces with six equivalent TaS6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Cs–S bond distances ranging from 3.75–3.84 Å. Ta5+ is bonded to six equivalent S2- atoms to form TaS6 octahedra that share corners with six equivalent CsS12 cuboctahedra, faces with six equivalent CsS12 cuboctahedra, and faces with two equivalent TaS6 octahedra. There are three shorter (2.33 Å) and three longer (2.68 Å) Ta–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.