Materials Data on La2CeS4 by Materials Project

Abstract

CeLa2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.08 Å) Ce–S bond lengths. La+2.50+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent CeS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent CeS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.94–3.11 Å. S2- is bonded to two equivalent Ce3+ and four equivalent La+2.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SLa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.