Materials Data on Ce4S4Cl2O by Materials Project

Abstract

Ce4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.08 Å. The Ce–O bond length is 2.43 Å. Both Ce–Cl bond lengths are 3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.13 Å. The Ce–O bond length is 2.30 Å. Both Ce–Cl bond lengths are 2.90 Å. In the third Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.12 Å. The Ce–O bond length is 2.33 Å. There are one shorter (2.91 Å) and one longer (2.95 Å) Ce–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. O2- is bonded in a tetrahedral geometry to four Ce3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.