Materials Data on Ce2W4S3O14 by Materials Project

Abstract

Ce2W4S3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.17–2.98 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.59 Å. In the second W6+ site, W6+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.23 Å) and one longer (2.24 Å) W–O bond lengths. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S+0.67- site, S+0.67- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one S+0.67- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one W6+, and one S+0.67- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S+0.67- atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ce3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S+0.67- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one S+0.67- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one W6+, and one S+0.67- atom.