Materials Data on Ce(PrS2)2 by Materials Project

Abstract

Ce(PrS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Pr is bonded to eight equivalent S atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent PrS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent PrS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.92–3.10 Å. Ce is bonded to eight equivalent S atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.07 Å) Ce–S bond lengths. S is bonded to four equivalent Pr and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing SCe2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.