Materials Data on Ce4S3O4 by Materials Project

Abstract

Ce4S3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.97–3.07 Å. There are one shorter (2.28 Å) and two longer (2.38 Å) Ce–O bond lengths. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.84 Å) and two longer (2.99 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.50+ atoms. In the second S2- site, S2- is bonded in a 12-coordinate geometry to six Ce+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.50+ atoms. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra.