Materials Data on Ce4Se3O4 by Materials Project

Abstract

Ce4Se3O4 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.42 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Ce–Se bond lengths are 3.08 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) Ce–O bond lengths. In the third Ce+3.50+ site, Ce+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Ce–Se bond lengths are 3.12 Å. There are a spread of Ce–O bond distances ranging from 2.28–2.42 Å. In the fourth Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce+3.50+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.