Materials Data on Pr2SiS5 by Materials Project

Abstract

Pr2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.71–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.14 Å. Si4+ is bonded in a trigonal planar geometry to three S2- atoms. All Si–S bond lengths are 2.05 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom.