DOI: 10.17188/1677883
title: Materials Data on Ba4Ce(RuO4)3 by Materials Project

description: Ba4Ce(RuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.37 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with four BaO12 cuboctahedra, faces with three equivalent CeO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ba–O bond distances ranging from 2.85–3.27 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CeO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Ba–O bond distances ranging from 2.86–3.30 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent CeO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.83–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with four BaO12 cuboctahedra, a faceface with one CeO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six RuO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are four shorter (2.22 Å) and two longer (2.23 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.22 Å) and four longer (2.23 Å) Ce–O bond lengths. There are five inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with two RuO6 octahedra. There are one shorter (2.03 Å) and five longer (2.04 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.98 Å) and three longer (2.06 Å) Ru–O bond lengths. In the third Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ru–O bond distances ranging from 1.98–2.06 Å. In the fourth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CeO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ru–O bond distances ranging from 1.98–2.06 Å. In the fifth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ce3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ce3+, and one Ru+4.33+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two Ru+4.33+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Ru+4.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ce3+, and one Ru+4.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Ru+4.33+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ce3+, and one Ru+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ce3+, and one Ru+4.33+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ce3+, and one Ru+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.