Materials Data on Sm5CuSe8 by Materials Project

Abstract

Sm5CuSe8 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two 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 2.89–3.33 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.91 Å) and four longer (3.20 Å) Sm–Se bond lengths. Cu1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are four shorter (2.76 Å) and four longer (3.33 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Sm3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ and one Cu1+ atom.