Materials Data on Tb3Si2S8I by Materials Project
Tb3Si2S8I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Tb–S bond distances ranging from 2.86–3.03 Å. The Tb–I bond length is 3.48 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to eight S2- and one I1- atom. There are a spread of Tb–S bond distances ranging from 2.84–3.42 Å. The Tb–I bond length is 3.12 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. I1- is bonded in a 1-coordinate geometry to three Tb3+ atoms.