Materials Data on Ce2SiSeO4 by Materials Project

Abstract

Ce2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (2.98 Å) and one longer (3.16 Å) Ce–Se bond lengths. There are four shorter (2.51 Å) and two longer (2.61 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both Ce–Se bond lengths are 3.19 Å. There are a spread of Ce–O bond distances ranging from 2.50–2.54 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Se2- is bonded in a 1-coordinate geometry to four Ce3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.