Materials Data on Ce4DyO9 by Materials Project

Abstract

DyCe4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.32 Å. There are four 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 2.32–2.67 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 2.25–2.45 Å. In the third 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 2.27–2.43 Å. In the fourth 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 2.34–2.57 Å. There are nine 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 OCe3Dy trigonal pyramid, and edges with six OCe4 tetrahedra. In the second O2- site, O2- is bonded to one Dy3+ and three Ce+3.75+ atoms to form a mixture of distorted edge and corner-sharing OCe3Dy tetrahedra. In the third O2- site, O2- is bonded to one Dy3+ and three Ce+3.75+ atoms to form distorted OCe3Dy trigonal pyramids that share corners with fourteen OCe4 tetrahedra, corners with two equivalent OCe3Dy trigonal pyramids, and edges with four OCe4 tetrahedra. In the fourth 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 OCe3Dy trigonal pyramid, and edges with six OCe3Dy tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Ce+3.75+ atoms to form OCe3Dy tetrahedra that share corners with eleven OCe4 tetrahedra, a cornercorner with one OCe3Dy trigonal pyramid, and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fifteen OCe4 tetrahedra, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Dy trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Dy3+ and two Ce+3.75+ atoms to form OCe2Dy2 tetrahedra that share corners with ten OCe4 tetrahedra, corners with four equivalent OCe3Dy trigonal pyramids, and edges with four OCe3Dy tetrahedra. In the eighth O2- site, O2- is bonded to one Dy3+ and three Ce+3.75+ atoms to form OCe3Dy tetrahedra that share corners with ten OCe4 tetrahedra, corners with two equivalent OCe3Dy trigonal pyramids, edges with four OCe2Dy2 tetrahedra, and edges with two equivalent OCe3Dy trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with eleven OCe3Dy tetrahedra, corners with four equivalent OCe3Dy trigonal pyramids, and edges with six OCe4 tetrahedra.