Materials Data on Pr4S3NCl3 by Materials Project

Abstract

Pr4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.39 Å. All Pr–S bond lengths are 2.83 Å. All Pr–Cl bond lengths are 3.34 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.31 Å. There are two shorter (2.91 Å) and two longer (3.25 Å) Pr–S bond lengths. There are one shorter (2.95 Å) and two longer (3.00 Å) Pr–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Pr3+ atoms. S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.