Materials Data on YbCe9O20 by Materials Project

Abstract

YbCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight O atoms. All Yb–O bond lengths are 2.41 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.35 Å) and four longer (2.37 Å) Ce–O bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OYbCe3 tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the third O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the ninth O site, O is bonded to one Yb and three Ce atoms to form a mixture of edge and corner-sharing OYbCe3 tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.