Materials Data on Sm3CuSe6 by Materials Project

Abstract

Sm3CuSe6 crystallizes in the orthorhombic Pca2_1 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 2.84–3.16 Å. In the second 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 3.01–3.13 Å. In the third 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 2.92–3.18 Å. Cu3+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.56 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Sm3+ and one Cu3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and one Se2- atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Cu3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cu3+ atom.