Materials Data on Pr5S2N3Cl2 by Materials Project

Abstract

Pr5N3S2Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, two S2-, and four Cl1- atoms. The Pr–N bond length is 2.20 Å. There are one shorter (3.13 Å) and one longer (3.35 Å) Pr–S bond lengths. There are two shorter (2.85 Å) and two longer (2.92 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three N3-, two equivalent S2-, and three Cl1- atoms. There are two shorter (2.39 Å) and one longer (2.45 Å) Pr–N bond lengths. Both Pr–S bond lengths are 3.26 Å. There are one shorter (3.11 Å) and two longer (3.29 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.40 Å) Pr–N bond lengths. There are two shorter (2.95 Å) and two longer (3.00 Å) Pr–S bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3-, four S2-, and one Cl1- atom. Both Pr–N bond lengths are 2.40 Å. There are a spread of Pr–S bond distances ranging from 2.89–3.33 Å. The Pr–Cl bond length is 2.93 Å. In the fifth Pr3+ site, Pr3+ is bonded to four N3- and three equivalent Cl1- atoms to form distorted edge-sharing PrN4Cl3 trigonal pyramids. There are a spread of Pr–N bond distances ranging from 2.33–2.44 Å. There are one shorter (3.26 Å) and two longer (3.43 Å) Pr–Cl bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing NPr4 tetrahedra. In the second N3- site, N3- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing NPr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing NPr4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five Pr3+ and two equivalent S2- atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr3+ atoms.