Materials Data on Gd3Si2S8Br by Materials Project

Abstract

Gd3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Gd–S bond distances ranging from 2.88–3.07 Å. The Gd–Br bond length is 3.45 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to six S2- and one Br1- atom. There are four shorter (2.87 Å) and two longer (3.12 Å) Gd–S bond lengths. The Gd–Br bond length is 2.92 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.13 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. Br1- is bonded in a distorted single-bond geometry to three Gd3+ atoms.