Materials Data on Pr3Si2S8Br by Materials Project

Abstract

Pr3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Pr–S bond distances ranging from 2.94–3.09 Å. The Pr–Br bond length is 3.42 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Pr–S bond distances ranging from 2.91–3.32 Å. The Pr–Br bond length is 3.08 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 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Pr3+ atoms.