Materials Data on Nd2Se3 by Materials Project

Abstract

Nd2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.96–3.30 Å. In the second Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.16 Å. In the third Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the third Se2- site, Se2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd5 square pyramids.