Materials Data on Ce4YO9 by Materials Project

Abstract

Ce4YO9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.65 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.43 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra, a cornercorner with one OCe3Y trigonal pyramid, edges with four equivalent OCe4 tetrahedra, and edges with two equivalent OCe3Y trigonal pyramids. In the second O2- site, O2- is bonded to three Ce+3.75+ and one Y3+ atom to form distorted OCe3Y trigonal pyramids that share corners with thirteen OCe4 tetrahedra, corners with three equivalent OCe3Y trigonal pyramids, and edges with four OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with ten OCe4 tetrahedra, corners with five equivalent OCe3Y trigonal pyramids, and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce+3.75+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with nine OCe4 tetrahedra, corners with three equivalent OCe3Y trigonal pyramids, edges with four OCe2Y2 tetrahedra, and edges with two equivalent OCe3Y trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ce+3.75+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with six OCe2Y2 tetrahedra, corners with eight equivalent OCe3Y trigonal pyramids, and edges with four equivalent OCe3Y tetrahedra.