Materials Data on Nd2S3 by Materials Project

Abstract

Nd2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted edge-sharing NdS7 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.83–3.03 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.12 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 square pyramids. In the third S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 trigonal bipyramids.