Materials Data on Y2Se3 by Materials Project

Abstract

Y2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.14 Å. In the second Y3+ site, Y3+ is bonded to eight Se2- atoms to form distorted edge-sharing YSe8 hexagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.90–3.22 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.27 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Y3+ atoms. In the second Se2- site, Se2- is bonded to five Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeY5 square pyramids. In the third Se2- site, Se2- is bonded to five Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeY5 square pyramids.