Materials Data on Ca(NdS2)2 by Materials Project

Abstract

CaNd2S4 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 NdS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.10 Å) Ca–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.09 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Nd3+ atoms.