Materials Data on Ca(CeS2)2 by Materials Project

Abstract

CaCe2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.09 Å) Ca–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.