Materials Data on Ba4Pr(RuO4)3 by Materials Project

Abstract

Ba4Pr(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 ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.15 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 2.87–3.36 Å. In the third 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 2.82–3.42 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, a faceface with one PrO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.90–3.27 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. In the sixth 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 2.84–3.39 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RuO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Pr–O bond distances ranging from 2.31–2.33 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.31 Å) and four longer (2.32 Å) Pr–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 three equivalent BaO12 cuboctahedra, corners with three equivalent PrO6 octahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (1.93 Å) and three longer (2.07 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 faces with three equivalent BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.02–2.05 Å. 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 PrO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ru–O bond distances ranging from 1.93–2.08 Å. In the fourth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Ru–O bond lengths. In the fifth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent PrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ru–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Pr3+, and one Ru+4.33+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr3+, and one Ru+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.