Materials Data on La3Si2S8Br by Materials Project

Abstract

La3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of La–S bond distances ranging from 2.96–3.14 Å. The La–Br bond length is 3.40 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of La–S bond distances ranging from 2.93–3.35 Å. The La–Br bond length is 3.14 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 La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three La3+ atoms.