Materials Data on Sm4(SiS4)3 by Materials Project

Abstract

Sm4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.03 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SSm3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom.