Materials Data on Sm2Se3 by Materials Project

Abstract

Sm2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.27 Å. In the second Sm3+ site, Sm3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.14 Å. In the third Sm3+ site, Sm3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.22 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the second Se2- site, Se2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSm5 square pyramids. In the third Se2- site, Se2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSm5 square pyramids.