Materials Data on Pr2S3 by Materials Project

Abstract

Pr2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first 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 2.86–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 square pyramids. In the second S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids.