Materials Data on PrSCl by Materials Project

Abstract

PrSCl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.88 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Pr–S bond lengths. There are two shorter (2.95 Å) and two longer (3.28 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.91 Å. There are a spread of Pr–Cl bond distances ranging from 2.81–3.14 Å. In the fourth Pr3+ site, Pr3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form distorted edge-sharing PrS4Cl2 pentagonal pyramids. All Pr–S bond lengths are 2.80 Å. Both Pr–Cl bond lengths are 2.91 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.