Materials Data on Ce3NbS3O4 by Materials Project

Abstract

Ce3NbS3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ 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 2.92–3.05 Å. There are two shorter (2.35 Å) and one longer (2.47 Å) Ce–O bond lengths. 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 2.94–3.19 Å. There are a spread of Ce–O bond distances ranging from 2.30–2.46 Å. Nb5+ is bonded in a 3-coordinate geometry to three S2- and three O2- atoms. There are one shorter (2.55 Å) and two longer (2.75 Å) Nb–S bond lengths. There is two shorter (1.92 Å) and one longer (1.95 Å) Nb–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Ce3+ and two equivalent Nb5+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ce3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to six Ce3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four Ce3+ atoms to form distorted edge-sharing OCe4 tetrahedra.