Materials Data on Pr4(SiS4)3 by Materials Project

Abstract

Pr4(SiS4)3 crystallizes in the trigonal R3c 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 nine S2- atoms. There are six shorter (2.91 Å) and three longer (3.39 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.07 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. 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 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom.