Materials Data on Ce4Ga2S5O4 by Materials Project

Abstract

(CeO)4Ga2S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to three S2- and four O2- atoms. There are two shorter (3.07 Å) and one longer (3.28 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.39 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are a spread of Ce–S bond distances ranging from 2.98–3.02 Å. There are a spread of Ce–O bond distances ranging from 2.30–2.36 Å. In the third Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to three S2- and four O2- atoms. There are two shorter (3.05 Å) and one longer (3.37 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.33–2.35 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.03 Å. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. In the second Ga3+ site, Ga3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ga–S bond distances ranging from 2.55–2.64 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ce3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Ce3+ and three Ga3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.