Materials Data on Ba8Ce3(SbO6)4 by Materials Project

Abstract

Ba8Ce3(SbO6)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with three CeO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.29 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ce–O bond lengths are 2.24 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.22 Å) and four longer (2.23 Å) Ce–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five CeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four CeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ce4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ce4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted square pyramidal geometry to four equivalent Ba2+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ce4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Ce4+, and one Sb5+ atom.