Materials Data on Ce9(SbO)5 by Materials Project

Abstract

Ce9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted single-bond geometry to five Sb and one O atom. There are four shorter (3.26 Å) and one longer (3.33 Å) Ce–Sb bond lengths. The Ce–O bond length is 2.33 Å. In the second Ce site, Ce is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Ce–Sb bond distances ranging from 3.22–3.29 Å. The Ce–O bond length is 2.31 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.38 Å) and one longer (3.48 Å) Ce–Sb bond lengths. There are a spread of Ce–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five Ce atoms to form distorted SbCe5 square pyramids that share corners with four equivalent OCe4 tetrahedra and a cornercorner with one OCe5 trigonal bipyramid. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ce atoms. There are two inequivalent O sites. In the first O site, O is bonded to five Ce atoms to form distorted OCe5 trigonal bipyramids that share a cornercorner with one SbCe5 square pyramid, corners with four equivalent OCe4 tetrahedra, and edges with four equivalent OCe4 tetrahedra. In the second O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share a cornercorner with one SbCe5 square pyramid, corners with four equivalent OCe4 tetrahedra, a cornercorner with one OCe5 trigonal bipyramid, an edgeedge with one OCe4 tetrahedra, and an edgeedge with one OCe5 trigonal bipyramid.