Materials Data on Pr2SnS5 by Materials Project

Abstract

Pr2SnS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.39 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.58 Å) and four longer (2.63 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pr3+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SPr4Sn square pyramids. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pr3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Sn4+ atoms.