Materials Data on Pr2Se3 by Materials Project

Abstract

Pr2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.25 Å. In the third Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.32 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second Se2- site, Se2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SePr5 square pyramids. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SePr5 square pyramids.