Materials Data on Ce2Fe(SeO)2 by Materials Project

Abstract

Ce2O2FeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 3-coordinate geometry to five equivalent Se2- and three equivalent O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.12–3.30 Å. There are two shorter (2.32 Å) and one longer (2.39 Å) Ce–O bond lengths. Fe2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Fe–Se bond lengths are 2.83 Å. Both Fe–O bond lengths are 2.02 Å. Se2- is bonded in a 7-coordinate geometry to five equivalent Ce3+ and two equivalent Fe2+ atoms. O2- is bonded to three equivalent Ce3+ and one Fe2+ atom to form a mixture of corner and edge-sharing OCe3Fe tetrahedra.