Materials Data on Nd3Si2S8I by Materials Project

Abstract

Nd3Si2S8I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Nd–S bond distances ranging from 2.90–3.32 Å. The Nd–I bond length is 3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Nd–S bond distances ranging from 2.93–3.10 Å. The Nd–I bond length is 3.49 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. I1- is bonded in a 1-coordinate geometry to three Nd3+ atoms.