Materials Data on Ba3NaRu2O9 by Materials Project

Abstract

Ba3Ru2NaO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.27 Å) and two longer (2.28 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.25 Å) and two longer (2.32 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (2.23 Å) and two longer (2.34 Å) Na–O bond lengths. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.07 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.89–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–O bond distances ranging from 2.91–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. There are three inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.89 Å) and three longer (2.07 Å) Ru–O bond length. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ru–O bond distances ranging from 1.90–2.08 Å. In the third Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ru–O bond distances ranging from 1.85–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom.