Materials Data on Nd5ErS8 by Materials Project

Abstract

ErNd5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Er3+ is bonded to eight S2- atoms to form distorted ErS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.79 Å) and four longer (3.02 Å) Er–S bond lengths. There are two inequivalent Nd+2.60+ sites. In the first Nd+2.60+ site, Nd+2.60+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with two equivalent ErS8 hexagonal bipyramids, corners with six NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with two equivalent ErS8 hexagonal bipyramids, and faces with six NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.12 Å. In the second Nd+2.60+ site, Nd+2.60+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent ErS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.06 Å) Nd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Er3+ and five Nd+2.60+ atoms. In the second S2- site, S2- is bonded to one Er3+ and five Nd+2.60+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5Er octahedra. The corner-sharing octahedra tilt angles range from 16–50°.