Materials Data on Ce4S3NCl3 by Materials Project

Abstract

Ce4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Ce–N bond length is 2.39 Å. All Ce–S bond lengths are 2.84 Å. All Ce–Cl bond lengths are 3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Ce–N bond length is 2.26 Å. There are two shorter (2.90 Å) and two longer (3.20 Å) Ce–S bond lengths. There are one shorter (2.94 Å) and two longer (2.96 Å) Ce–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Ce3+ atoms. S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.